1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C86H105F18N17O9 — CID 158254284

IUPAC1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CCN(c2cc(N3CCC[C@@H](C(=O)CCCc4ccc(C(F)(F)F)cc4)C3)nc(C(F)(F)F)n2)CC1.N[C@@H](CO)C(=O)N1CCN(c2cc(N3CCC[C@@H](C(=O)CCCc4ccc(C(F)(F)F)cc4)C3)nc(C(F)(F)F)n2)CC1.O=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2cc(N3CCNCC3)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C33H42F6N6O5.C28H34F6N6O3.C25H29F6N5O/c1-31(2,3)50-30(49)40-24(20-46)28(48)44-16-14-43(15-17-44)26-18-27(42-29(41-26)33(37,38)39)45-13-5-7-22(19-45)25(47)8-4-6-21-9-11-23(12-10-21)32(34,35)36;29-27(30,31)20-8-6-18(7-9-20)3-1-5-22(42)19-4-2-10-40(16-19)24-15-23(36-26(37-24)28(32,33)34)38-11-13-39(14-12-38)25(43)21(35)17-41;26-24(27,28)19-8-6-17(7-9-19)3-1-5-20(37)18-4-2-12-36(16-18)22-15-21(35-13-10-32-11-14-35)33-23(34-22)25(29,30)31/h9-12,18,22,24,46H,4-8,13-17,19-20H2,1-3H3,(H,40,49);6-9,15,19,21,41H,1-5,10-14,16-17,35H2;6-9,15,18,32H,1-5,10-14,16H2/t22-,24+;19-,21+;18-/m111/s1
InChIKeyGHBXACNRZDDAGC-BYZYJRHBSA-N
MW1862.86 g/mol
LogP12.88
Rot. Bonds26

About 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 158254284) has the molecular formula C86H105F18N17O9 and a molecular weight of 1862.86 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID158254284
Molecular FormulaC86H105F18N17O9
Molecular Weight1862.86 g/mol
Exact Mass1861.80
IUPAC Name1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CCN(c2cc(N3CCC[C@@H](C(=O)CCCc4ccc(C(F)(F)F)cc4)C3)nc(C(F)(F)F)n2)CC1.N[C@@H](CO)C(=O)N1CCN(c2cc(N3CCC[C@@H](C(=O)CCCc4ccc(C(F)(F)F)cc4)C3)nc(C(F)(F)F)n2)CC1.O=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2cc(N3CCNCC3)nc(C(F)(F)F)n2)C1
InChIInChI=1S/C33H42F6N6O5.C28H34F6N6O3.C25H29F6N5O/c1-31(2,3)50-30(49)40-24(20-46)28(48)44-16-14-43(15-17-44)26-18-27(42-29(41-26)33(37,38)39)45-13-5-7-22(19-45)25(47)8-4-6-21-9-11-23(12-10-21)32(34,35)36;29-27(30,31)20-8-6-18(7-9-20)3-1-5-22(42)19-4-2-10-40(16-19)24-15-23(36-26(37-24)28(32,33)34)38-11-13-39(14-12-38)25(43)21(35)17-41;26-24(27,28)19-8-6-17(7-9-19)3-1-5-20(37)18-4-2-12-36(16-18)22-15-21(35-13-10-32-11-14-35)33-23(34-22)25(29,30)31/h9-12,18,22,24,46H,4-8,13-17,19-20H2,1-3H3,(H,40,49);6-9,15,19,21,41H,1-5,10-14,16-17,35H2;6-9,15,18,32H,1-5,10-14,16H2/t22-,24+;19-,21+;18-/m111/s1
InChIKeyGHBXACNRZDDAGC-BYZYJRHBSA-N
XLogP12.88
TPSA305.45 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001862.86
LogP ≤ 512.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 158254284) is 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CCN(c2cc(N3CCC[C@@H](C(=O)CCCc4ccc(C(F)(F)F)cc4)C3)nc(C(F)(F)F)n2)CC1.N[C@@H](CO)C(=O)N1CCN(c2cc(N3CCC[C@@H](C(=O)CCCc4ccc(C(F)(F)F)cc4)C3)nc(C(F)(F)F)n2)CC1.O=C(CCCc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2cc(N3CCNCC3)nc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is GHBXACNRZDDAGC-BYZYJRHBSA-N. The full InChI is InChI=1S/C33H42F6N6O5.C28H34F6N6O3.C25H29F6N5O/c1-31(2,3)50-30(49)40-24(20-46)28(48)44-16-14-43(15-17-44)26-18-27(42-29(41-26)33(37,38)39)45-13-5-7-22(19-45)25(47)8-4-6-21-9-11-23(12-10-21)32(34,35)36;29-27(30,31)20-8-6-18(7-9-20)3-1-5-22(42)19-4-2-10-40(16-19)24-15-23(36-26(37-24)28(32,33)34)38-11-13-39(14-12-38)25(43)21(35)17-41;26-24(27,28)19-8-6-17(7-9-19)3-1-5-20(37)18-4-2-12-36(16-18)22-15-21(35-13-10-32-11-14-35)33-23(34-22)25(29,30)31/h9-12,18,22,24,46H,4-8,13-17,19-20H2,1-3H3,(H,40,49);6-9,15,19,21,41H,1-5,10-14,16-17,35H2;6-9,15,18,32H,1-5,10-14,16H2/t22-,24+;19-,21+;18-/m111/s1.
What are the key properties of 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 1862.86 g/mol, XLogP of 12.88, 26 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[6-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one;tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[4-[2-(trifluoromethyl)-6-[(3R)-3-[4-[4-(trifluoromethyl)phenyl]butanoyl]piperidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]propan-2-yl]carbamate;1-[(3R)-1-[6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 158254284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).