N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide

C21H16ClF3N2O2 — CID 70663287

IUPACN-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(CO)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C21H16ClF3N2O2/c1-27(19-11-26-7-6-17(19)16-4-2-3-5-18(16)22)20(29)14-8-13(12-28)9-15(10-14)21(23,24)25/h2-11,28H,12H2,1H3
InChIKeySFCDPTCNODGGET-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.19
Rot. Bonds4

About N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide

N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide (PubChem CID 70663287) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide
PubChem CID70663287
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC NameN-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(CO)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C21H16ClF3N2O2/c1-27(19-11-26-7-6-17(19)16-4-2-3-5-18(16)22)20(29)14-8-13(12-28)9-15(10-14)21(23,24)25/h2-11,28H,12H2,1H3
InChIKeySFCDPTCNODGGET-UHFFFAOYSA-N
XLogP5.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide (CID 70663287) is N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide is CN(C(=O)c1cc(CO)cc(C(F)(F)F)c1)c1cnccc1-c1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is SFCDPTCNODGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-27(19-11-26-7-6-17(19)16-4-2-3-5-18(16)22)20(29)14-8-13(12-28)9-15(10-14)21(23,24)25/h2-11,28H,12H2,1H3.
What are the key properties of N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide?
N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 420.82 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-3-pyridinyl]-3-(hydroxymethyl)-N-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).