N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C20H14F3N5O — CID 10092198

IUPACN-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)17-16(18(29)25-11-13-5-2-1-3-6-13)12-26-19(28-17)27-15-8-4-7-14(9-15)10-24/h1-9,12H,11H2,(H,25,29)(H,26,27,28)
InChIKeyNYHVGXBGURCTLR-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.04
Rot. Bonds5

About N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10092198) has the molecular formula C20H14F3N5O and a molecular weight of 397.36 g/mol. Its IUPAC name is N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10092198
Molecular FormulaC20H14F3N5O
Molecular Weight397.36 g/mol
Exact Mass397.12
IUPAC NameN-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1
InChIInChI=1S/C20H14F3N5O/c21-20(22,23)17-16(18(29)25-11-13-5-2-1-3-6-13)12-26-19(28-17)27-15-8-4-7-14(9-15)10-24/h1-9,12H,11H2,(H,25,29)(H,26,27,28)
InChIKeyNYHVGXBGURCTLR-UHFFFAOYSA-N
XLogP4.04
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10092198) is N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is N#Cc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1.
What is the InChIKey of N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is NYHVGXBGURCTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O/c21-20(22,23)17-16(18(29)25-11-13-5-2-1-3-6-13)12-26-19(28-17)27-15-8-4-7-14(9-15)10-24/h1-9,12H,11H2,(H,25,29)(H,26,27,28).
What are the key properties of N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 397.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-cyanoanilino)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10092198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).