(3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one

C24H26Cl2FNO — CID 58573371

IUPAC(3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2ccc(F)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(C)C)C1=O
InChIInChI=1S/C24H26Cl2FNO/c1-5-12-24(4)14-19(17-8-11-21(27)20(26)13-17)22(28(15(2)3)23(24)29)16-6-9-18(25)10-7-16/h5-11,13,15,19,22H,1,12,14H2,2-4H3/t19-,22-,24+/m1/s1
InChIKeyYHYSTAWTWVPGTO-CKUXNOBLSA-N
MW434.38 g/mol
LogP7.18
Rot. Bonds5

About (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one (PubChem CID 58573371) has the molecular formula C24H26Cl2FNO and a molecular weight of 434.38 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one
PubChem CID58573371
Molecular FormulaC24H26Cl2FNO
Molecular Weight434.38 g/mol
Exact Mass433.14
IUPAC Name(3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@@]1(C)C[C@H](c2ccc(F)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(C)C)C1=O
InChIInChI=1S/C24H26Cl2FNO/c1-5-12-24(4)14-19(17-8-11-21(27)20(26)13-17)22(28(15(2)3)23(24)29)16-6-9-18(25)10-7-16/h5-11,13,15,19,22H,1,12,14H2,2-4H3/t19-,22-,24+/m1/s1
InChIKeyYHYSTAWTWVPGTO-CKUXNOBLSA-N
XLogP7.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
[1-(4-Chlorophenyl)cyclopropyl]-(4-phenylpiperidin-1-yl)methanone
CID 11588129
[1-(4-Chlorophenyl)cyclopropyl]-(3-phenylpiperidin-1-yl)methanone
CID 11695794
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethylbutyramide
CID 25222441
4-[4-(acetylmethyl-amino)-piperidin-1-yl]-N-(2-chloro-benzyl)-2-(3,4-dichlorophenyl)-2,N-dimethylbutyramide
CID 44550460
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 56591135
2-((3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(pentan-3-yl)piperidin-3-yl)acetic acid
CID 56591137
2-((3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl)acetamide
CID 56591218
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)piperidin-2-one
CID 60154112
(S)-Ethyl 2-((2S,3R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxopiperidin-1-yl)butanoate
CID 60154117
Gsk-424887
CID 76958276
N-Benzyl-2-[(3R,4S)-4-(4-chloro-phenyl)-1-methyl-piperidin-3-yl]-N-methyl-acetamide
CID 9976459

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one (CID 58573371) is (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one is C=CC[C@@]1(C)C[C@H](c2ccc(F)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(C)C)C1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one?
The InChIKey is YHYSTAWTWVPGTO-CKUXNOBLSA-N. The full InChI is InChI=1S/C24H26Cl2FNO/c1-5-12-24(4)14-19(17-8-11-21(27)20(26)13-17)22(28(15(2)3)23(24)29)16-6-9-18(25)10-7-16/h5-11,13,15,19,22H,1,12,14H2,2-4H3/t19-,22-,24+/m1/s1.
What are the key properties of (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one has a molecular weight of 434.38 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-1-propan-2-yl-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 58573371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).