N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H18F4N4O — CID 167512354

IUPACN-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1Nc1ncc(-c2ccccc2C#N)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H18F4N4O/c1-16-6-2-5-9-23(16)34-25-24(12-19(15-33-25)22-8-4-3-7-17(22)14-32)35-26(36)18-10-20(27(29,30)31)13-21(28)11-18/h2-13,15H,1H3,(H,33,34)(H,35,36)
InChIKeyHIERGXUXIGILNL-UHFFFAOYSA-N
MW490.46 g/mol
LogP7.08
Rot. Bonds5

About N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 167512354) has the molecular formula C27H18F4N4O and a molecular weight of 490.46 g/mol. Its IUPAC name is N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID167512354
Molecular FormulaC27H18F4N4O
Molecular Weight490.46 g/mol
Exact Mass490.14
IUPAC NameN-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccccc1Nc1ncc(-c2ccccc2C#N)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H18F4N4O/c1-16-6-2-5-9-23(16)34-25-24(12-19(15-33-25)22-8-4-3-7-17(22)14-32)35-26(36)18-10-20(27(29,30)31)13-21(28)11-18/h2-13,15H,1H3,(H,33,34)(H,35,36)
InChIKeyHIERGXUXIGILNL-UHFFFAOYSA-N
XLogP7.08
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 167512354) is N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ccccc1Nc1ncc(-c2ccccc2C#N)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is HIERGXUXIGILNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O/c1-16-6-2-5-9-23(16)34-25-24(12-19(15-33-25)22-8-4-3-7-17(22)14-32)35-26(36)18-10-20(27(29,30)31)13-21(28)11-18/h2-13,15H,1H3,(H,33,34)(H,35,36).
What are the key properties of N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 490.46 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyanophenyl)-2-(2-methylanilino)-3-pyridinyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 167512354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).