N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

C14H7ClF6N4O2 — CID 10621642

IUPACN-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7ClF6N4O2/c15-12-23-4-8(9(25-12)14(19,20)21)11(27)24-7-2-5(10(22)26)1-6(3-7)13(16,17)18/h1-4H,(H2,22,26)(H,24,27)
InChIKeyUUGWBWXXEMRPRH-UHFFFAOYSA-N
MW412.68 g/mol
LogP3.52
Rot. Bonds3

About N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10621642) has the molecular formula C14H7ClF6N4O2 and a molecular weight of 412.68 g/mol. Its IUPAC name is N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10621642
Molecular FormulaC14H7ClF6N4O2
Molecular Weight412.68 g/mol
Exact Mass412.02
IUPAC NameN-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H7ClF6N4O2/c15-12-23-4-8(9(25-12)14(19,20)21)11(27)24-7-2-5(10(22)26)1-6(3-7)13(16,17)18/h1-4H,(H2,22,26)(H,24,27)
InChIKeyUUGWBWXXEMRPRH-UHFFFAOYSA-N
XLogP3.52
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10621642) is N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide is NC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is UUGWBWXXEMRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6N4O2/c15-12-23-4-8(9(25-12)14(19,20)21)11(27)24-7-2-5(10(22)26)1-6(3-7)13(16,17)18/h1-4H,(H2,22,26)(H,24,27).
What are the key properties of N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 412.68 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10621642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).