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

C26H31Cl2NOS — CID 89481723

IUPAC(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-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(SC)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C26H31Cl2NOS/c1-5-7-20-15-23(19-8-6-9-22(28)14-19)24(29-26(20)30)16(2)17(3)25(31-4)18-10-12-21(27)13-11-18/h5-6,8-14,16-17,20,23-25H,1,7,15H2,2-4H3,(H,29,30)/t16?,17?,20-,23+,24-,25?/m0/s1
InChIKeyUUXFLFJUJCCQLD-FLHSWXMKSA-N
MW476.51 g/mol
LogP7.53
Rot. Bonds8

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

(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (PubChem CID 89481723) has the molecular formula C26H31Cl2NOS and a molecular weight of 476.51 g/mol. Its IUPAC name is (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-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-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one
PubChem CID89481723
Molecular FormulaC26H31Cl2NOS
Molecular Weight476.51 g/mol
Exact Mass475.15
IUPAC Name(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-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(SC)c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C26H31Cl2NOS/c1-5-7-20-15-23(19-8-6-9-22(28)14-19)24(29-26(20)30)16(2)17(3)25(31-4)18-10-12-21(27)13-11-18/h5-6,8-14,16-17,20,23-25H,1,7,15H2,2-4H3,(H,29,30)/t16?,17?,20-,23+,24-,25?/m0/s1
InChIKeyUUXFLFJUJCCQLD-FLHSWXMKSA-N
XLogP7.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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
(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-[(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
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
(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-methylsulfanylbutan-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-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one (CID 89481723) is (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-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-methylsulfanylbutan-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-methylsulfanylbutan-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(SC)c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
The InChIKey is UUXFLFJUJCCQLD-FLHSWXMKSA-N. The full InChI is InChI=1S/C26H31Cl2NOS/c1-5-7-20-15-23(19-8-6-9-22(28)14-19)24(29-26(20)30)16(2)17(3)25(31-4)18-10-12-21(27)13-11-18/h5-6,8-14,16-17,20,23-25H,1,7,15H2,2-4H3,(H,29,30)/t16?,17?,20-,23+,24-,25?/m0/s1.
What are the key properties of (3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one?
(3S,5R,6S)-5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-3-methyl-4-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one has a molecular weight of 476.51 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 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-methylsulfanylbutan-2-yl]-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 89481723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).