2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide

C25H30ClF3N2O — CID 70271975

IUPAC2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide
SMILESC=CCN(CC(C)CC)C(C)C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C25H30ClF3N2O/c1-5-15-31(16-17(3)6-2)18(4)23(19-11-8-7-9-12-19)30-24(32)20-13-10-14-21(22(20)26)25(27,28)29/h5,7-14,17-18,23H,1,6,15-16H2,2-4H3,(H,30,32)
InChIKeyFNOOCOBWPLUIIK-UHFFFAOYSA-N
MW466.98 g/mol
LogP6.75
Rot. Bonds10

About 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide (PubChem CID 70271975) has the molecular formula C25H30ClF3N2O and a molecular weight of 466.98 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide
PubChem CID70271975
Molecular FormulaC25H30ClF3N2O
Molecular Weight466.98 g/mol
Exact Mass466.20
IUPAC Name2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide
SMILESC=CCN(CC(C)CC)C(C)C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIInChI=1S/C25H30ClF3N2O/c1-5-15-31(16-17(3)6-2)18(4)23(19-11-8-7-9-12-19)30-24(32)20-13-10-14-21(22(20)26)25(27,28)29/h5,7-14,17-18,23H,1,6,15-16H2,2-4H3,(H,30,32)
InChIKeyFNOOCOBWPLUIIK-UHFFFAOYSA-N
XLogP6.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.98
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,2-diphenylethyl)-3-(trifluoromethyl)benzamide
CID 163353879
2-chloro-N-[[1-(ethylamino)cyclopentyl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69279489
2-chloro-N-[(S)-[(2S)-1,1-dimethylpiperidin-1-ium-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 69104903
N-[(3Z)-3-amino-4-[amino(pyrimidin-2-yl)amino]hepta-3,6-dien-2-yl]-2-chloro-3-(trifluoromethyl)benzamide
CID 129152914
3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
CID 75513392
2-chloro-N-[(S)-[(2R,6R)-1,6-dimethylpiperidin-2-yl]-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 11998344
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethyl)benzamide
CID 40548744
2-chloro-N-[(1,2-dimethylpiperidin-2-yl)-phenylmethyl]-3-(trifluoromethyl)benzamide
CID 68502805
N-butan-2-yl-2-fluoro-3-(trifluoromethyl)benzamide
CID 79885795
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
2,4-dichloro-N-[2-[2-ethylbutyl(methyl)amino]-1-phenylpropyl]benzamide
CID 70272697
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide (CID 70271975) is 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide is C=CCN(CC(C)CC)C(C)C(NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FNOOCOBWPLUIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O/c1-5-15-31(16-17(3)6-2)18(4)23(19-11-8-7-9-12-19)30-24(32)20-13-10-14-21(22(20)26)25(27,28)29/h5,7-14,17-18,23H,1,6,15-16H2,2-4H3,(H,30,32).
What are the key properties of 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide has a molecular weight of 466.98 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-methylbutyl(prop-2-enyl)amino]-1-phenylpropyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70271975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).