(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

C28H32F7N3O3 — CID 16747173

IUPAC(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
SMILESCc1cc(F)ccc1[C@H]1CN(NC(=O)C[C@@H](C)O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F7N3O3/c1-15-9-21(29)5-6-22(15)24-14-38(36-25(40)10-16(2)39)8-7-23(24)26(41)37(4)17(3)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h5-6,9,11-13,16-17,23-24,39H,7-8,10,14H2,1-4H3,(H,36,40)/t16-,17+,23+,24-/m1/s1
InChIKeyKFLVAUYFNKYRSQ-GCRLEYHISA-N
MW591.57 g/mol
LogP5.60
Rot. Bonds7

About (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

(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 (PubChem CID 16747173) has the molecular formula C28H32F7N3O3 and a molecular weight of 591.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16747173
Molecular FormulaC28H32F7N3O3
Molecular Weight591.57 g/mol
Exact Mass591.23
IUPAC Name(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
SMILESCc1cc(F)ccc1[C@H]1CN(NC(=O)C[C@@H](C)O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F7N3O3/c1-15-9-21(29)5-6-22(15)24-14-38(36-25(40)10-16(2)39)8-7-23(24)26(41)37(4)17(3)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h5-6,9,11-13,16-17,23-24,39H,7-8,10,14H2,1-4H3,(H,36,40)/t16-,17+,23+,24-/m1/s1
InChIKeyKFLVAUYFNKYRSQ-GCRLEYHISA-N
XLogP5.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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-[(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
(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
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 86624554
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11364153
tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 16757297
(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)ccc1[C@H]1CN(NC(=O)C[C@@H](C)O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is KFLVAUYFNKYRSQ-GCRLEYHISA-N. The full InChI is InChI=1S/C28H32F7N3O3/c1-15-9-21(29)5-6-22(15)24-14-38(36-25(40)10-16(2)39)8-7-23(24)26(41)37(4)17(3)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h5-6,9,11-13,16-17,23-24,39H,7-8,10,14H2,1-4H3,(H,36,40)/t16-,17+,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 591.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16747173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).