(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

C22H25ClN4O — CID 33184360

IUPAC(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCC(C)[C@H](C(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-15(2)21(18-5-9-19(23)10-6-18)22(28)26(4)16(3)17-7-11-20(12-8-17)27-14-24-13-25-27/h5-16,21H,1-4H3/t16-,21-/m0/s1
InChIKeyLPDYQMOPVQYMMV-KKSFZXQISA-N
MW396.92 g/mol
LogP4.88
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide

(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (PubChem CID 33184360) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
PubChem CID33184360
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
SMILESCC(C)[C@H](C(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O/c1-15(2)21(18-5-9-19(23)10-6-18)22(28)26(4)16(3)17-7-11-20(12-8-17)27-14-24-13-25-27/h5-16,21H,1-4H3/t16-,21-/m0/s1
InChIKeyLPDYQMOPVQYMMV-KKSFZXQISA-N
XLogP4.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide with MolForge

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Related Compounds

4-chloro-2-iodo-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55686577
2-chloro-4,5-difluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51201668
2-(4-chlorophenyl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 24515799
5-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 85018454
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrazine-2-carboxamide
CID 51201655
2-chloro-N-methyl-5-methylsulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46821125
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide (CID 33184360) is (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is CC(C)[C@H](C(=O)N(C)[C@@H](C)c1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
The InChIKey is LPDYQMOPVQYMMV-KKSFZXQISA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-15(2)21(18-5-9-19(23)10-6-18)22(28)26(4)16(3)17-7-11-20(12-8-17)27-14-24-13-25-27/h5-16,21H,1-4H3/t16-,21-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide?
(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide has a molecular weight of 396.92 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 33184360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).