N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide

C27H24F3N3O — CID 92772919

IUPACN-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C27H24F3N3O/c1-18(10-11-19-6-3-2-4-7-19)31-26(34)21-14-12-20(13-15-21)24-17-25(33-32-24)22-8-5-9-23(16-22)27(28,29)30/h2-9,12-18H,10-11H2,1H3,(H,31,34)(H,32,33)/t18-/m0/s1
InChIKeyNGFZQYZRVOWNOH-SFHVURJKSA-N
MW463.50 g/mol
LogP6.51
Rot. Bonds7

About N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide

N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide (PubChem CID 92772919) has the molecular formula C27H24F3N3O and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
PubChem CID92772919
Molecular FormulaC27H24F3N3O
Molecular Weight463.50 g/mol
Exact Mass463.19
IUPAC NameN-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C27H24F3N3O/c1-18(10-11-19-6-3-2-4-7-19)31-26(34)21-14-12-20(13-15-21)24-17-25(33-32-24)22-8-5-9-23(16-22)27(28,29)30/h2-9,12-18H,10-11H2,1H3,(H,31,34)(H,32,33)/t18-/m0/s1
InChIKeyNGFZQYZRVOWNOH-SFHVURJKSA-N
XLogP6.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-N-(4-phenylbutan-2-yl)benzamide
CID 46091856
N-[(4-methoxyphenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091627
N-[(2,4-difluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 42691492
N-propan-2-yl-3-[5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
CID 53324197
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 92773243
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
3-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)-1H-pyrazole-5-carboxamide
CID 20918247
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-(3-phenylpropyl)benzamide
CID 46091667
3-[3-(methoxymethyl)-5-methyl-1H-pyrazol-4-yl]-N-(4-phenylbutan-2-yl)benzamide
CID 122556842

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide (CID 92772919) is N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide is C[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1.
What is the InChIKey of N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
The InChIKey is NGFZQYZRVOWNOH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24F3N3O/c1-18(10-11-19-6-3-2-4-7-19)31-26(34)21-14-12-20(13-15-21)24-17-25(33-32-24)22-8-5-9-23(16-22)27(28,29)30/h2-9,12-18H,10-11H2,1H3,(H,31,34)(H,32,33)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide?
N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide has a molecular weight of 463.50 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-phenylbutan-2-yl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 92772919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).