(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide

C16H17ClF3N3O — CID 92708113

IUPAC(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
SMILESCc1cc(C)n([C@@H](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H17ClF3N3O/c1-9-6-10(2)23(22-9)11(3)7-15(24)21-12-4-5-14(17)13(8-12)16(18,19)20/h4-6,8,11H,7H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyASGCIOHBRQQCAQ-NSHDSACASA-N
MW359.78 g/mol
LogP4.76
Rot. Bonds4

About (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide

(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide (PubChem CID 92708113) has the molecular formula C16H17ClF3N3O and a molecular weight of 359.78 g/mol. Its IUPAC name is (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide.

Molecular Properties

Compound Name(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
PubChem CID92708113
Molecular FormulaC16H17ClF3N3O
Molecular Weight359.78 g/mol
Exact Mass359.10
IUPAC Name(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide
SMILESCc1cc(C)n([C@@H](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C16H17ClF3N3O/c1-9-6-10(2)23(22-9)11(3)7-15(24)21-12-4-5-14(17)13(8-12)16(18,19)20/h4-6,8,11H,7H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyASGCIOHBRQQCAQ-NSHDSACASA-N
XLogP4.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46339574
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)butanamide
CID 8722005
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 60646948
3-(3,5-dimethylpyrazol-1-yl)-N-(4-ethoxyphenyl)butanamide
CID 15943628
(3S)-N-(3-chloro-2-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693215
3-[4-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]propanoic acid
CID 119252268
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79017846
2-[3-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]phenyl]acetic acid
CID 119351659
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 1244398
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The IUPAC name of (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide (CID 92708113) is (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide.
What is the SMILES notation for (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The canonical SMILES for (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide is Cc1cc(C)n([C@@H](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
The InChIKey is ASGCIOHBRQQCAQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClF3N3O/c1-9-6-10(2)23(22-9)11(3)7-15(24)21-12-4-5-14(17)13(8-12)16(18,19)20/h4-6,8,11H,7H2,1-3H3,(H,21,24)/t11-/m0/s1.
What are the key properties of (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide?
(3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide has a molecular weight of 359.78 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylpyrazol-1-yl)butanamide is sourced from PubChem (CID 92708113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).