(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide

C27H31F4N3O3 — CID 176510065

IUPAC(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide
SMILESCc1ccccc1N[C@H]1CCN(C(=O)CC2CCOCC2)C[C@@H]1C(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F4N3O3/c1-17-4-2-3-5-23(17)33-24-6-9-34(25(35)12-18-7-10-37-11-8-18)16-22(24)26(36)32-21-14-19(27(29,30)31)13-20(28)15-21/h2-5,13-15,18,22,24,33H,6-12,16H2,1H3,(H,32,36)/t22-,24-/m0/s1
InChIKeyYFIUDWOBJNGTMO-UPVQGACJSA-N
MW521.56 g/mol
LogP5.24
Rot. Bonds6

About (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide

(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide (PubChem CID 176510065) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide
PubChem CID176510065
Molecular FormulaC27H31F4N3O3
Molecular Weight521.56 g/mol
Exact Mass521.23
IUPAC Name(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide
SMILESCc1ccccc1N[C@H]1CCN(C(=O)CC2CCOCC2)C[C@@H]1C(=O)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F4N3O3/c1-17-4-2-3-5-23(17)33-24-6-9-34(25(35)12-18-7-10-37-11-8-18)16-22(24)26(36)32-21-14-19(27(29,30)31)13-20(28)15-21/h2-5,13-15,18,22,24,33H,6-12,16H2,1H3,(H,32,36)/t22-,24-/m0/s1
InChIKeyYFIUDWOBJNGTMO-UPVQGACJSA-N
XLogP5.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
CID 167512017
tert-butyl (3R,4S)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]-4-(2-methylanilino)piperidine-1-carboxylate
CID 167512487
1-(oxane-4-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007795
(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 129116156
(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 72882345
N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
2-[1-[3-(2-methylphenyl)-5-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-phenylacetamide
CID 59925822
2-(oxan-4-yl)-N-phenylacetamide
CID 110856528
2-[1-[2-(1-aminocyclohexyl)acetyl]piperidin-4-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 51038641
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 123172195
N-[2-(ethylaminomethyl)phenyl]-2-(oxan-4-yl)acetamide
CID 119440769
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
CID 50970257

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide (CID 176510065) is (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide is Cc1ccccc1N[C@H]1CCN(C(=O)CC2CCOCC2)C[C@@H]1C(=O)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide?
The InChIKey is YFIUDWOBJNGTMO-UPVQGACJSA-N. The full InChI is InChI=1S/C27H31F4N3O3/c1-17-4-2-3-5-23(17)33-24-6-9-34(25(35)12-18-7-10-37-11-8-18)16-22(24)26(36)32-21-14-19(27(29,30)31)13-20(28)15-21/h2-5,13-15,18,22,24,33H,6-12,16H2,1H3,(H,32,36)/t22-,24-/m0/s1.
What are the key properties of (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide?
(3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(2-methylanilino)-1-[2-(oxan-4-yl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 176510065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).