(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide

C113H138F24N12O8 — CID 158031336

IUPAC(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCC(N(C)CCCO)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCC(NC(CO)CO)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(C(CCCO)CC2CC2)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C31H39F6N3O2.C28H35F6N3O2.C27H33F6N3O3.C27H31F6N3O/c1-38(12-11-23-18-25(30(32,33)34)21-26(19-23)31(35,36)37)29(42)28(24-6-3-2-4-7-24)40-15-13-39(14-16-40)27(8-5-17-41)20-22-9-10-22;1-35(12-6-16-38)24-10-14-37(15-11-24)25(21-7-4-3-5-8-21)26(39)36(2)13-9-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34;1-35(10-7-18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)25(39)24(19-5-3-2-4-6-19)36-11-8-22(9-12-36)34-23(16-37)17-38;1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-4,6-7,18-19,21-22,27-28,41H,5,8-17,20H2,1H3;3-5,7-8,17-19,24-25,38H,6,9-16H2,1-2H3;2-6,13-15,22-24,34,37-38H,7-12,16-17H2,1H3;2-6,15-17,19,24H,7-14,18H2,1H3/t27?,28-;25-;2*24-/m0000/s1
InChIKeyFHFAZJLFNIVFGL-WKLBZMJMSA-N
MW2248.37 g/mol
LogP20.64
Rot. Bonds40

About (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide

(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide (PubChem CID 158031336) has the molecular formula C113H138F24N12O8 and a molecular weight of 2248.37 g/mol. Its IUPAC name is (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide
PubChem CID158031336
Molecular FormulaC113H138F24N12O8
Molecular Weight2248.37 g/mol
Exact Mass2247.04
IUPAC Name(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCC(N(C)CCCO)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCC(NC(CO)CO)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(C(CCCO)CC2CC2)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1
InChIInChI=1S/C31H39F6N3O2.C28H35F6N3O2.C27H33F6N3O3.C27H31F6N3O/c1-38(12-11-23-18-25(30(32,33)34)21-26(19-23)31(35,36)37)29(42)28(24-6-3-2-4-7-24)40-15-13-39(14-16-40)27(8-5-17-41)20-22-9-10-22;1-35(12-6-16-38)24-10-14-37(15-11-24)25(21-7-4-3-5-8-21)26(39)36(2)13-9-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34;1-35(10-7-18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)25(39)24(19-5-3-2-4-6-19)36-11-8-22(9-12-36)34-23(16-37)17-38;1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-4,6-7,18-19,21-22,27-28,41H,5,8-17,20H2,1H3;3-5,7-8,17-19,24-25,38H,6,9-16H2,1-2H3;2-6,13-15,22-24,34,37-38H,7-12,16-17H2,1H3;2-6,15-17,19,24H,7-14,18H2,1H3/t27?,28-;25-;2*24-/m0000/s1
InChIKeyFHFAZJLFNIVFGL-WKLBZMJMSA-N
XLogP20.64
TPSA196.87 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms157
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002248.37
LogP ≤ 520.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide (CID 158031336) is (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCC(N(C)CCCO)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCC(NC(CO)CO)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(C(CCCO)CC2CC2)CC1.CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1.
What is the InChIKey of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
The InChIKey is FHFAZJLFNIVFGL-WKLBZMJMSA-N. The full InChI is InChI=1S/C31H39F6N3O2.C28H35F6N3O2.C27H33F6N3O3.C27H31F6N3O/c1-38(12-11-23-18-25(30(32,33)34)21-26(19-23)31(35,36)37)29(42)28(24-6-3-2-4-7-24)40-15-13-39(14-16-40)27(8-5-17-41)20-22-9-10-22;1-35(12-6-16-38)24-10-14-37(15-11-24)25(21-7-4-3-5-8-21)26(39)36(2)13-9-20-17-22(27(29,30)31)19-23(18-20)28(32,33)34;1-35(10-7-18-13-20(26(28,29)30)15-21(14-18)27(31,32)33)25(39)24(19-5-3-2-4-6-19)36-11-8-22(9-12-36)34-23(16-37)17-38;1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-4,6-7,18-19,21-22,27-28,41H,5,8-17,20H2,1H3;3-5,7-8,17-19,24-25,38H,6,9-16H2,1-2H3;2-6,13-15,22-24,34,37-38H,7-12,16-17H2,1H3;2-6,15-17,19,24H,7-14,18H2,1H3/t27?,28-;25-;2*24-/m0000/s1.
What are the key properties of (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide has a molecular weight of 2248.37 g/mol, XLogP of 20.64, 40 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1-cyclopropyl-5-hydroxypentan-2-yl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(1,3-dihydroxypropan-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide;(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 158031336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).