N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide

C26H26ClF3N2O — CID 58920064

IUPACN-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H26ClF3N2O/c1-24(2,3)16-23(33)32-25(15-18-8-5-4-6-9-18,22-13-12-21(27)17-31-22)19-10-7-11-20(14-19)26(28,29)30/h4-14,17H,15-16H2,1-3H3,(H,32,33)
InChIKeyIYSXYDMSHYNINZ-UHFFFAOYSA-N
MW474.95 g/mol
LogP6.79
Rot. Bonds6

About N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide

N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide (PubChem CID 58920064) has the molecular formula C26H26ClF3N2O and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
PubChem CID58920064
Molecular FormulaC26H26ClF3N2O
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C26H26ClF3N2O/c1-24(2,3)16-23(33)32-25(15-18-8-5-4-6-9-18,22-13-12-21(27)17-31-22)19-10-7-11-20(14-19)26(28,29)30/h4-14,17H,15-16H2,1-3H3,(H,32,33)
InChIKeyIYSXYDMSHYNINZ-UHFFFAOYSA-N
XLogP6.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.95
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 58921476
N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 162553639
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
CID 58920642
1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)phenyl]-N-methyl-2-phenylethanamine
CID 143474285
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3,3-difluoro-2-methoxy-2-phenylbutanamide
CID 58920058
N-[1-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58921299
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea
CID 143473137
2-methoxyethyl N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]carbamate
CID 58920721
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920411
4-acetyl-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]piperazine-1-carboxamide
CID 58921452
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropanecarboxamide
CID 66934497

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide (CID 58920064) is N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?
The InChIKey is IYSXYDMSHYNINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N2O/c1-24(2,3)16-23(33)32-25(15-18-8-5-4-6-9-18,22-13-12-21(27)17-31-22)19-10-7-11-20(14-19)26(28,29)30/h4-14,17H,15-16H2,1-3H3,(H,32,33).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide?
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide has a molecular weight of 474.95 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 58920064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).