2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C25H25F3N4OS — CID 10140993

IUPAC2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1cccc(CSc2ncc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(N3CCCC3)n2)c1
InChIInChI=1S/C25H25F3N4OS/c1-17-5-4-6-19(13-17)16-34-24-30-15-21(22(31-24)32-11-2-3-12-32)23(33)29-14-18-7-9-20(10-8-18)25(26,27)28/h4-10,13,15H,2-3,11-12,14,16H2,1H3,(H,29,33)
InChIKeyOZSXSWQUPHECCY-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.63
Rot. Bonds7

About 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10140993) has the molecular formula C25H25F3N4OS and a molecular weight of 486.56 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10140993
Molecular FormulaC25H25F3N4OS
Molecular Weight486.56 g/mol
Exact Mass486.17
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1cccc(CSc2ncc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(N3CCCC3)n2)c1
InChIInChI=1S/C25H25F3N4OS/c1-17-5-4-6-19(13-17)16-34-24-30-15-21(22(31-24)32-11-2-3-12-32)23(33)29-14-18-7-9-20(10-8-18)25(26,27)28/h4-10,13,15H,2-3,11-12,14,16H2,1H3,(H,29,33)
InChIKeyOZSXSWQUPHECCY-UHFFFAOYSA-N
XLogP5.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10140993) is 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is Cc1cccc(CSc2ncc(C(=O)NCc3ccc(C(F)(F)F)cc3)c(N3CCCC3)n2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is OZSXSWQUPHECCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4OS/c1-17-5-4-6-19(13-17)16-34-24-30-15-21(22(31-24)32-11-2-3-12-32)23(33)29-14-18-7-9-20(10-8-18)25(26,27)28/h4-10,13,15H,2-3,11-12,14,16H2,1H3,(H,29,33).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10140993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).