N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide

C23H15F8N3O3 — CID 88879722

IUPACN-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cc(F)c(F)cc1-c1ccncc1N(C(N)=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1C
InChIInChI=1S/C23H15F8N3O3/c1-10-13(5-11(22(26,27)28)6-15(10)23(29,30)31)20(35)34(21(32)36)18-9-33-4-3-12(18)14-7-16(24)17(25)8-19(14)37-2/h3-9H,1-2H3,(H2,32,36)
InChIKeyPVCZHTSLYSIEEV-UHFFFAOYSA-N
MW533.38 g/mol
LogP6.11
Rot. Bonds4

About N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide

N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 88879722) has the molecular formula C23H15F8N3O3 and a molecular weight of 533.38 g/mol. Its IUPAC name is N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID88879722
Molecular FormulaC23H15F8N3O3
Molecular Weight533.38 g/mol
Exact Mass533.10
IUPAC NameN-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1cc(F)c(F)cc1-c1ccncc1N(C(N)=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1C
InChIInChI=1S/C23H15F8N3O3/c1-10-13(5-11(22(26,27)28)6-15(10)23(29,30)31)20(35)34(21(32)36)18-9-33-4-3-12(18)14-7-16(24)17(25)8-19(14)37-2/h3-9H,1-2H3,(H2,32,36)
InChIKeyPVCZHTSLYSIEEV-UHFFFAOYSA-N
XLogP6.11
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

methyl 2-[[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetate
CID 70663184
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 70663576
4-methoxy-N-methyl-N-[4-(2-methylphenyl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 70663270
2-[[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]acetic acid
CID 70663463
bis[2-methyl-3,5-bis(trifluoromethyl)phenyl]methanone
CID 139698506
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-(2-hydroxyethylsulfonyl)-N-methyl-5-(trifluoromethyl)benzamide
CID 70663412
2-methyl-3,5-bis(trifluoromethyl)benzoic acid
CID 53430558
N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-N-methyl-2-methylsulfonyl-6-(trifluoromethyl)pyridine-4-carboxamide
CID 70663397

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide (CID 88879722) is N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide is COc1cc(F)c(F)cc1-c1ccncc1N(C(N)=O)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1C.
What is the InChIKey of N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is PVCZHTSLYSIEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F8N3O3/c1-10-13(5-11(22(26,27)28)6-15(10)23(29,30)31)20(35)34(21(32)36)18-9-33-4-3-12(18)14-7-16(24)17(25)8-19(14)37-2/h3-9H,1-2H3,(H2,32,36).
What are the key properties of N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide?
N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 533.38 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-N-[4-(4,5-difluoro-2-methoxyphenyl)-3-pyridinyl]-2-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 88879722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).