N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide

C32H36F7N3O4 — CID 140531352

IUPACN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H36F7N3O4/c1-18-12-24(33)4-5-25(18)27-16-42(29(45)20-6-9-41(10-7-20)28(44)17-43)11-8-26(27)30(46)40(3)19(2)21-13-22(31(34,35)36)15-23(14-21)32(37,38)39/h4-5,12-15,19-20,26-27,43H,6-11,16-17H2,1-3H3/t19-,26?,27?/m0/s1
InChIKeyMQHORTHAEIFALV-NVJGINGZSA-N
MW659.64 g/mol
LogP5.55
Rot. Bonds6

About N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide

N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide (PubChem CID 140531352) has the molecular formula C32H36F7N3O4 and a molecular weight of 659.64 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide
PubChem CID140531352
Molecular FormulaC32H36F7N3O4
Molecular Weight659.64 g/mol
Exact Mass659.26
IUPAC NameN-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H36F7N3O4/c1-18-12-24(33)4-5-25(18)27-16-42(29(45)20-6-9-41(10-7-20)28(44)17-43)11-8-26(27)30(46)40(3)19(2)21-13-22(31(34,35)36)15-23(14-21)32(37,38)39/h4-5,12-15,19-20,26-27,43H,6-11,16-17H2,1-3H3/t19-,26?,27?/m0/s1
InChIKeyMQHORTHAEIFALV-NVJGINGZSA-N
XLogP5.55
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxamide
CID 140531336
(3S,4S)-4-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-4-N-methyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 11713943
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)azetidine-3-carbonyl]-N-methylpiperidine-4-carboxamide
CID 87762090
(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-4-carboxamide
CID 16747173
(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[[(2S)-2-hydroxypropanoyl]amino]-N-methylpiperidine-4-carboxamide
CID 16747117
(3S,4S)-1-(2-amino-2-oxoethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 86624582
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidine-4-carboxamide
CID 87762054
1-(1-acetylpiperidine-4-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 73032350
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
CID 11685617
(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
CID 87762730
(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(1,1-dioxothian-4-yl)-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 11578142
1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620656

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide (CID 140531352) is N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1C1CN(C(=O)C2CCN(C(=O)CO)CC2)CCC1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is MQHORTHAEIFALV-NVJGINGZSA-N. The full InChI is InChI=1S/C32H36F7N3O4/c1-18-12-24(33)4-5-25(18)27-16-42(29(45)20-6-9-41(10-7-20)28(44)17-43)11-8-26(27)30(46)40(3)19(2)21-13-22(31(34,35)36)15-23(14-21)32(37,38)39/h4-5,12-15,19-20,26-27,43H,6-11,16-17H2,1-3H3/t19-,26?,27?/m0/s1.
What are the key properties of N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide?
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 659.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)piperidine-4-carbonyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 140531352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).