N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C28H25ClF6N2O3 — CID 54506893

IUPACN-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cccc(NC(=O)CCC(Cc2ccc(Cl)cc2)N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H25ClF6N2O3/c1-37(26(39)18-13-19(27(30,31)32)15-20(14-18)28(33,34)35)23(12-17-6-8-21(29)9-7-17)10-11-25(38)36-22-4-3-5-24(16-22)40-2/h3-9,13-16,23H,10-12H2,1-2H3,(H,36,38)
InChIKeyYGJCTZVOCUIRKV-UHFFFAOYSA-N
MW586.96 g/mol
LogP7.49
Rot. Bonds9

About N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 54506893) has the molecular formula C28H25ClF6N2O3 and a molecular weight of 586.96 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID54506893
Molecular FormulaC28H25ClF6N2O3
Molecular Weight586.96 g/mol
Exact Mass586.15
IUPAC NameN-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cccc(NC(=O)CCC(Cc2ccc(Cl)cc2)N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H25ClF6N2O3/c1-37(26(39)18-13-19(27(30,31)32)15-20(14-18)28(33,34)35)23(12-17-6-8-21(29)9-7-17)10-11-25(38)36-22-4-3-5-24(16-22)40-2/h3-9,13-16,23H,10-12H2,1-2H3,(H,36,38)
InChIKeyYGJCTZVOCUIRKV-UHFFFAOYSA-N
XLogP7.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 54506893) is N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is COc1cccc(NC(=O)CCC(Cc2ccc(Cl)cc2)N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YGJCTZVOCUIRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF6N2O3/c1-37(26(39)18-13-19(27(30,31)32)15-20(14-18)28(33,34)35)23(12-17-6-8-21(29)9-7-17)10-11-25(38)36-22-4-3-5-24(16-22)40-2/h3-9,13-16,23H,10-12H2,1-2H3,(H,36,38).
What are the key properties of N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 586.96 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-5-(3-methoxyanilino)-5-oxopentan-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 54506893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).