N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C21H12ClF7N2O — CID 86670713

IUPACN-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H12ClF7N2O/c1-31(18-10-30-5-4-16(18)15-3-2-14(23)9-17(15)22)19(32)11-6-12(20(24,25)26)8-13(7-11)21(27,28)29/h2-10H,1H3
InChIKeyOMDBSGBLLYKLSO-UHFFFAOYSA-N
MW476.78 g/mol
LogP6.86
Rot. Bonds3

About N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 86670713) has the molecular formula C21H12ClF7N2O and a molecular weight of 476.78 g/mol. Its IUPAC name is N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID86670713
Molecular FormulaC21H12ClF7N2O
Molecular Weight476.78 g/mol
Exact Mass476.05
IUPAC NameN-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H12ClF7N2O/c1-31(18-10-30-5-4-16(18)15-3-2-14(23)9-17(15)22)19(32)11-6-12(20(24,25)26)8-13(7-11)21(27,28)29/h2-10H,1H3
InChIKeyOMDBSGBLLYKLSO-UHFFFAOYSA-N
XLogP6.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 86670713) is N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnccc1-c1ccc(F)cc1Cl.
What is the InChIKey of N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OMDBSGBLLYKLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF7N2O/c1-31(18-10-30-5-4-16(18)15-3-2-14(23)9-17(15)22)19(32)11-6-12(20(24,25)26)8-13(7-11)21(27,28)29/h2-10H,1H3.
What are the key properties of N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 476.78 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4-fluorophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 86670713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).