2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

C25H19F6N5O3S — CID 76514442

IUPAC2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C25H19F6N5O3S/c26-24(27,28)16-7-5-15(6-8-16)12-34-23(37)18-13-33-21(11-32)35-22(18)36-10-9-17(14-36)40(38,39)20-4-2-1-3-19(20)25(29,30)31/h1-8,13,17H,9-10,12,14H2,(H,34,37)
InChIKeyKYUCIOSJSFFUAE-UHFFFAOYSA-N
MW583.51 g/mol
LogP4.37
Rot. Bonds6

About 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 76514442) has the molecular formula C25H19F6N5O3S and a molecular weight of 583.51 g/mol. Its IUPAC name is 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID76514442
Molecular FormulaC25H19F6N5O3S
Molecular Weight583.51 g/mol
Exact Mass583.11
IUPAC Name2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C25H19F6N5O3S/c26-24(27,28)16-7-5-15(6-8-16)12-34-23(37)18-13-33-21(11-32)35-22(18)36-10-9-17(14-36)40(38,39)20-4-2-1-3-19(20)25(29,30)31/h1-8,13,17H,9-10,12,14H2,(H,34,37)
InChIKeyKYUCIOSJSFFUAE-UHFFFAOYSA-N
XLogP4.37
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 76514442) is 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is KYUCIOSJSFFUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N5O3S/c26-24(27,28)16-7-5-15(6-8-16)12-34-23(37)18-13-33-21(11-32)35-22(18)36-10-9-17(14-36)40(38,39)20-4-2-1-3-19(20)25(29,30)31/h1-8,13,17H,9-10,12,14H2,(H,34,37).
What are the key properties of 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 583.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 76514442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).