N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide

C27H31F6N5O — CID 22957271

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(NC2=NCCN2)CC1
InChIInChI=1S/C27H31F6N5O/c1-37(12-7-18-15-20(26(28,29)30)17-21(16-18)27(31,32)33)24(39)23(19-5-3-2-4-6-19)38-13-8-22(9-14-38)36-25-34-10-11-35-25/h2-6,15-17,22-23H,7-14H2,1H3,(H2,34,35,36)
InChIKeyLPMCHLABOGHADZ-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.48
Rot. Bonds7

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide (PubChem CID 22957271) has the molecular formula C27H31F6N5O and a molecular weight of 555.57 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide
PubChem CID22957271
Molecular FormulaC27H31F6N5O
Molecular Weight555.57 g/mol
Exact Mass555.24
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(NC2=NCCN2)CC1
InChIInChI=1S/C27H31F6N5O/c1-37(12-7-18-15-20(26(28,29)30)17-21(16-18)27(31,32)33)24(39)23(19-5-3-2-4-6-19)38-13-8-22(9-14-38)36-25-34-10-11-35-25/h2-6,15-17,22-23H,7-14H2,1H3,(H2,34,35,36)
InChIKeyLPMCHLABOGHADZ-UHFFFAOYSA-N
XLogP4.48
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
CID 11548734
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-difluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 21994258
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358545
2-Amino-3-cyclohexyl-5,5-bis(3-methylphenyl)imidazol-4-one
CID 76317509
(2R,5S,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide hydrochloride
CID 44251421
(2R,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169853
(2S,5S,7R)-N8-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169859
(2R,5S,7R)-N8-{[3,5-bis(trifluoromethyl) phenyl]methyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169865
(5R,7R)-N8-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169884
(2S,5S,7R)-N8-{[3,5-bis(trifluoromethyl)phenyl]methyl}-7-(4-fluoro-2-methylphenyl)-N8-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 58169909

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide (CID 22957271) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(NC2=NCCN2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide?
The InChIKey is LPMCHLABOGHADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O/c1-37(12-7-18-15-20(26(28,29)30)17-21(16-18)27(31,32)33)24(39)23(19-5-3-2-4-6-19)38-13-8-22(9-14-38)36-25-34-10-11-35-25/h2-6,15-17,22-23H,7-14H2,1H3,(H2,34,35,36).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide has a molecular weight of 555.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)piperidin-1-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 22957271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).