(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide

C26H29Cl2N3O3 — CID 123189001

IUPAC(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide
SMILESC=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)C(=O)N(N)C(C)=O)C1=O
InChIInChI=1S/C26H29Cl2N3O3/c1-4-7-19-15-22(18-8-6-9-21(28)14-18)24(17-10-12-20(27)13-11-17)30(25(19)33)23(5-2)26(34)31(29)16(3)32/h4,6,8-14,19,22-24H,1,5,7,15,29H2,2-3H3/t19-,22+,23-,24+/m0/s1
InChIKeyASELQKKVTJCRKE-GMHONNGPSA-N
MW502.44 g/mol
LogP5.27
Rot. Bonds7

About (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide

(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide (PubChem CID 123189001) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide.

Molecular Properties

Compound Name(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide
PubChem CID123189001
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.44 g/mol
Exact Mass501.16
IUPAC Name(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide
SMILESC=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)C(=O)N(N)C(C)=O)C1=O
InChIInChI=1S/C26H29Cl2N3O3/c1-4-7-19-15-22(18-8-6-9-21(28)14-18)24(17-10-12-20(27)13-11-17)30(25(19)33)23(5-2)26(34)31(29)16(3)32/h4,6,8-14,19,22-24H,1,5,7,15,29H2,2-3H3/t19-,22+,23-,24+/m0/s1
InChIKeyASELQKKVTJCRKE-GMHONNGPSA-N
XLogP5.27
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanoate
CID 76834658
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-prop-2-enylpiperidin-2-one
CID 67998288
(2R)-N-acetyl-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide
CID 90358039
ethyl 2-[2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butoxy]acetate
CID 67999694
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylmethoxy)butan-2-yl]-3-prop-2-enylpiperidin-2-one
CID 58573741
N-[2-[(2S,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butyl]-N-methylcyclopropanesulfonamide
CID 163558138
ethyl (2S)-2-[(2S,3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 86660716
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573250
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 123467449
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 67999748
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-methoxybutan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 129153536
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394

Frequently Asked Questions

What is the IUPAC name of (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide?
The IUPAC name of (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide (CID 123189001) is (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide.
What is the SMILES notation for (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide?
The canonical SMILES for (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide is C=CC[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)C(=O)N(N)C(C)=O)C1=O.
What is the InChIKey of (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide?
The InChIKey is ASELQKKVTJCRKE-GMHONNGPSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c1-4-7-19-15-22(18-8-6-9-21(28)14-18)24(17-10-12-20(27)13-11-17)30(25(19)33)23(5-2)26(34)31(29)16(3)32/h4,6,8-14,19,22-24H,1,5,7,15,29H2,2-3H3/t19-,22+,23-,24+/m0/s1.
What are the key properties of (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide?
(2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide has a molecular weight of 502.44 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-acetyl-2-[(2S,3R,5S)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-6-oxo-5-prop-2-enylpiperidin-1-yl]butanehydrazide is sourced from PubChem (CID 123189001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).