2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H13ClF3N5O — CID 10002881

IUPAC2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H13ClF3N5O/c21-14-2-1-3-15(8-14)28-19-27-11-16(17(29-19)20(22,23)24)18(30)26-10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,26,30)(H,27,28,29)
InChIKeyIFNWWRCCZWFDGV-UHFFFAOYSA-N
MW431.81 g/mol
LogP4.69
Rot. Bonds5

About 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10002881) has the molecular formula C20H13ClF3N5O and a molecular weight of 431.81 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10002881
Molecular FormulaC20H13ClF3N5O
Molecular Weight431.81 g/mol
Exact Mass431.08
IUPAC Name2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H13ClF3N5O/c21-14-2-1-3-15(8-14)28-19-27-11-16(17(29-19)20(22,23)24)18(30)26-10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,26,30)(H,27,28,29)
InChIKeyIFNWWRCCZWFDGV-UHFFFAOYSA-N
XLogP4.69
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10002881) is 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is N#Cc1ccc(CNC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C(F)(F)F)cc1.
What is the InChIKey of 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is IFNWWRCCZWFDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O/c21-14-2-1-3-15(8-14)28-19-27-11-16(17(29-19)20(22,23)24)18(30)26-10-13-6-4-12(9-25)5-7-13/h1-8,11H,10H2,(H,26,30)(H,27,28,29).
What are the key properties of 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 431.81 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(4-cyanophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10002881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).