(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one

C29H37Cl2N3O — CID 89482069

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](C(C)C(C)C(c2ccc(Cl)cc2)N2CCNCC2)NC1=O
InChIInChI=1S/C29H37Cl2N3O/c1-4-6-23-18-26(22-7-5-8-25(31)17-22)27(33-29(23)35)19(2)20(3)28(34-15-13-32-14-16-34)21-9-11-24(30)12-10-21/h4-5,7-12,17,19-20,23,26-28,32H,1,6,13-16,18H2,2-3H3,(H,33,35)/t19?,20?,23-,26+,27-,28?/m0/s1
InChIKeyNTQVLUFTFXVUGL-MBHWKANHSA-N
MW514.54 g/mol
LogP6.08
Rot. Bonds8

About (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one

(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 89482069) has the molecular formula C29H37Cl2N3O and a molecular weight of 514.54 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one.

Molecular Properties

Compound Name(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID89482069
Molecular FormulaC29H37Cl2N3O
Molecular Weight514.54 g/mol
Exact Mass513.23
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
SMILESC=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](C(C)C(C)C(c2ccc(Cl)cc2)N2CCNCC2)NC1=O
InChIInChI=1S/C29H37Cl2N3O/c1-4-6-23-18-26(22-7-5-8-25(31)17-22)27(33-29(23)35)19(2)20(3)28(34-15-13-32-14-16-34)21-9-11-24(30)12-10-21/h4-5,7-12,17,19-20,23,26-28,32H,1,6,13-16,18H2,2-3H3,(H,33,35)/t19?,20?,23-,26+,27-,28?/m0/s1
InChIKeyNTQVLUFTFXVUGL-MBHWKANHSA-N
XLogP6.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-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

(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89481723
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-[ethylsulfonyl(methyl)amino]-3-methylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481361
(3S,5R,6S)-5-(3-chlorophenyl)-6-[1-(4-chlorophenyl)-3-methylpentan-3-yl]-3-prop-2-enylpiperidin-2-one
CID 89481245
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-morpholin-4-ylbutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481309
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[3-[(S)-(4-chlorophenyl)-propan-2-ylsulfonylmethyl]pentan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 89481271
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopentylmethyl]-2-oxopiperidin-3-yl]acetic acid
CID 89481768
(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-[(3S)-4-(4-chlorophenyl)-3-methyl-1-methylsulfonylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 89483560
5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-one
CID 89481668
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
ethyl 2-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-[(4-chlorophenyl)-cyclopropylmethyl]-2-oxopiperidin-3-yl]acetyl]amino]acetate
CID 89481857
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573741
methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The IUPAC name of (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (CID 89482069) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one.
What is the SMILES notation for (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The canonical SMILES for (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](C(C)C(C)C(c2ccc(Cl)cc2)N2CCNCC2)NC1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is NTQVLUFTFXVUGL-MBHWKANHSA-N. The full InChI is InChI=1S/C29H37Cl2N3O/c1-4-6-23-18-26(22-7-5-8-25(31)17-22)27(33-29(23)35)19(2)20(3)28(34-15-13-32-14-16-34)21-9-11-24(30)12-10-21/h4-5,7-12,17,19-20,23,26-28,32H,1,6,13-16,18H2,2-3H3,(H,33,35)/t19?,20?,23-,26+,27-,28?/m0/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 514.54 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-piperazin-1-ylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89482069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).