(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide

C26H23F3N4O — CID 52798075

IUPAC(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESC[C@@H](CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O/c1-18(19-7-9-22(10-8-19)26(27,28)29)15-24(34)31-16-21-17-33(23-5-3-2-4-6-23)32-25(21)20-11-13-30-14-12-20/h2-14,17-18H,15-16H2,1H3,(H,31,34)/t18-/m0/s1
InChIKeyZLDCGZXXQMAURS-SFHVURJKSA-N
MW464.49 g/mol
LogP5.76
Rot. Bonds7

About (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide

(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 52798075) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID52798075
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
SMILESC[C@@H](CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O/c1-18(19-7-9-22(10-8-19)26(27,28)29)15-24(34)31-16-21-17-33(23-5-3-2-4-6-23)32-25(21)20-11-13-30-14-12-20/h2-14,17-18H,15-16H2,1H3,(H,31,34)/t18-/m0/s1
InChIKeyZLDCGZXXQMAURS-SFHVURJKSA-N
XLogP5.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylmethoxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 49013444
2-(2-methoxyethylamino)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]acetamide;dihydrochloride
CID 119870904
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]isoquinoline-1-carboxamide
CID 52822334
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
3-phenyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]butanamide
CID 121196031
2-(4-chlorophenoxy)-2-methyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604754
4-(2-methylsulfanylimidazol-1-yl)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]benzamide
CID 60604611
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]ethanesulfonamide
CID 48947247
3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 60605098
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxo-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]acetamide
CID 100610825
2-(4-nitrophenyl)sulfanyl-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 60604555
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide (CID 52798075) is (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide is C[C@@H](CC(=O)NCc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is ZLDCGZXXQMAURS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-18(19-7-9-22(10-8-19)26(27,28)29)15-24(34)31-16-21-17-33(23-5-3-2-4-6-23)32-25(21)20-11-13-30-14-12-20/h2-14,17-18H,15-16H2,1H3,(H,31,34)/t18-/m0/s1.
What are the key properties of (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide?
(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 464.49 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 52798075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).