(2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide

C25H23ClN2O2 — CID 7762141

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide
SMILESCC(C)[C@H](C(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O2/c1-17(2)24(19-6-10-20(26)11-7-19)25(30)28-22-12-8-18(9-13-22)23(29)15-14-21-5-3-4-16-27-21/h3-17,24H,1-2H3,(H,28,30)/b15-14+/t24-/m0/s1
InChIKeyOYHCFHYCBZSJCA-ZXYASIKESA-N
MW418.92 g/mol
LogP6.01
Rot. Bonds7

About (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide (PubChem CID 7762141) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide
PubChem CID7762141
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide
SMILESCC(C)[C@H](C(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H23ClN2O2/c1-17(2)24(19-6-10-20(26)11-7-19)25(30)28-22-12-8-18(9-13-22)23(29)15-14-21-5-3-4-16-27-21/h3-17,24H,1-2H3,(H,28,30)/b15-14+/t24-/m0/s1
InChIKeyOYHCFHYCBZSJCA-ZXYASIKESA-N
XLogP6.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide with MolForge

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Related Compounds

(2R)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide
CID 7762152
(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92856000
2-(dimethylamino)-N-[4-(3-pyridin-2-ylprop-2-enoyl)phenyl]acetamide;hydrochloride
CID 45048250
2-(4-chlorophenyl)-3-methyl-N-pyridin-3-ylbutanamide
CID 46226142
4-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-N,N-diethylbenzamide
CID 8503860
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
(E)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 56816677
2-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 42909302
N-(4-chlorophenyl)-3-methyl-2,4-bis(4-methylphenyl)-4-oxobutanamide
CID 10740078
(2S)-2-(4-chlorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylbutanamide
CID 9210800
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
(2S)-2-(4-chlorophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylbutanamide
CID 7944876

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide (CID 7762141) is (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide is CC(C)[C@H](C(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide?
The InChIKey is OYHCFHYCBZSJCA-ZXYASIKESA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-17(2)24(19-6-10-20(26)11-7-19)25(30)28-22-12-8-18(9-13-22)23(29)15-14-21-5-3-4-16-27-21/h3-17,24H,1-2H3,(H,28,30)/b15-14+/t24-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide has a molecular weight of 418.92 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-[4-[(E)-3-pyridin-2-ylprop-2-enoyl]phenyl]butanamide is sourced from PubChem (CID 7762141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).