N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide

C15H5F9N4O — CID 10574522

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C15H5F9N4O/c16-13(17,18)6-1-7(14(19,20)21)3-8(2-6)27-12(29)9-5-26-10(4-25)28-11(9)15(22,23)24/h1-3,5H,(H,27,29)
InChIKeyRIAHUZSRAVBANR-UHFFFAOYSA-N
MW428.21 g/mol
LogP4.66
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 10574522) has the molecular formula C15H5F9N4O and a molecular weight of 428.21 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID10574522
Molecular FormulaC15H5F9N4O
Molecular Weight428.21 g/mol
Exact Mass428.03
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1
InChIInChI=1S/C15H5F9N4O/c16-13(17,18)6-1-7(14(19,20)21)3-8(2-6)27-12(29)9-5-26-10(4-25)28-11(9)15(22,23)24/h1-3,5H,(H,27,29)
InChIKeyRIAHUZSRAVBANR-UHFFFAOYSA-N
XLogP4.66
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-6-oxo-2-phenyl-1H-pyrimidine-5-carboxamide
CID 92648753
N-[3-(butylcarbamoyl)-5-(trifluoromethyl)phenyl]-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10528296
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 100801872
N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913719
N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 43874299
N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dibromo-2-hydroxybenzamide
CID 87748784
N-[3,5-bis(trifluoromethyl)phenyl]-5-bromo-2-chlorobenzamide
CID 2268598
2-(3-chloro-4-fluoroanilino)-N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 150116370
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
5-acetamido-N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 71554885
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
N-(4-bromo-3-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913741

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 10574522) is N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is RIAHUZSRAVBANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F9N4O/c16-13(17,18)6-1-7(14(19,20)21)3-8(2-6)27-12(29)9-5-26-10(4-25)28-11(9)15(22,23)24/h1-3,5H,(H,27,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 428.21 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10574522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).