(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide

C29H27ClF2N2O4 — CID 143819947

IUPAC(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
SMILESO=C1C[C@@H](c2cccc(F)c2)C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cc(F)ccc2OC2CCOCC2)N1
InChIInChI=1S/C29H27ClF2N2O4/c30-18-4-2-6-21(14-18)33-29(36)27-23(17-3-1-5-19(31)13-17)16-26(35)34-28(27)24-15-20(32)7-8-25(24)38-22-9-11-37-12-10-22/h1-8,13-15,22-23,27-28H,9-12,16H2,(H,33,36)(H,34,35)/t23-,27?,28+/m0/s1
InChIKeyZHMJQWHSEPEWGY-FNPAGISBSA-N
MW540.99 g/mol
LogP5.78
Rot. Bonds6

About (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide

(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 143819947) has the molecular formula C29H27ClF2N2O4 and a molecular weight of 540.99 g/mol. Its IUPAC name is (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
PubChem CID143819947
Molecular FormulaC29H27ClF2N2O4
Molecular Weight540.99 g/mol
Exact Mass540.16
IUPAC Name(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
SMILESO=C1C[C@@H](c2cccc(F)c2)C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cc(F)ccc2OC2CCOCC2)N1
InChIInChI=1S/C29H27ClF2N2O4/c30-18-4-2-6-21(14-18)33-29(36)27-23(17-3-1-5-19(31)13-17)16-26(35)34-28(27)24-15-20(32)7-8-25(24)38-22-9-11-37-12-10-22/h1-8,13-15,22-23,27-28H,9-12,16H2,(H,33,36)(H,34,35)/t23-,27?,28+/m0/s1
InChIKeyZHMJQWHSEPEWGY-FNPAGISBSA-N
XLogP5.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-N-(3-chlorophenyl)-2-(2-cyclohexyloxy-5-methylphenyl)-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143820122
(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(4-methylphenoxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143819937
(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane
CID 143819886
(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 173476221
N-[2-[4-(5-bromo-2-piperidin-4-yloxyphenyl)-2-(3-fluorophenyl)-6-oxopiperidin-3-yl]-5-chlorophenyl]formamide
CID 143823481
3-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83642665
N-(3-chlorophenyl)oxolane-3-carboxamide
CID 47443169
(3S,4R)-N-[3-(oxan-4-yloxy)phenyl]-4-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 161099251
N-[5-chloro-2-[4-(5-chloro-2-piperidin-4-yloxyphenyl)-2-(5-fluoro-2-methylphenyl)-6-oxopiperidin-3-yl]phenyl]formamide
CID 143823424
(4R,5S)-4-amino-5-(3-fluorophenyl)pyrrolidin-2-one
CID 95437342
N-(3-chlorophenyl)-5-oxomorpholine-3-carboxamide
CID 110696803
(2R,3S)-3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 129366152

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide (CID 143819947) is (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide is O=C1C[C@@H](c2cccc(F)c2)C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cc(F)ccc2OC2CCOCC2)N1.
What is the InChIKey of (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is ZHMJQWHSEPEWGY-FNPAGISBSA-N. The full InChI is InChI=1S/C29H27ClF2N2O4/c30-18-4-2-6-21(14-18)33-29(36)27-23(17-3-1-5-19(31)13-17)16-26(35)34-28(27)24-15-20(32)7-8-25(24)38-22-9-11-37-12-10-22/h1-8,13-15,22-23,27-28H,9-12,16H2,(H,33,36)(H,34,35)/t23-,27?,28+/m0/s1.
What are the key properties of (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide?
(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 540.99 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 143819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).