N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide

C14H12F3N3OS — CID 159606767

IUPACN-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccncn1)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H12F3N3OS/c1-9(20-13(21)12-5-6-18-8-19-12)10-3-2-4-11(7-10)22-14(15,16)17/h2-9H,1H3,(H,20,21)
InChIKeyMMEFTSYMYNHTMN-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.58
Rot. Bonds4

About N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide

N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide (PubChem CID 159606767) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide
PubChem CID159606767
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC NameN-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ccncn1)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C14H12F3N3OS/c1-9(20-13(21)12-5-6-18-8-19-12)10-3-2-4-11(7-10)22-14(15,16)17/h2-9H,1H3,(H,20,21)
InChIKeyMMEFTSYMYNHTMN-UHFFFAOYSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropan-2-amine;N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 162622088
5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 155962292
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 161315130
(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
CID 67510383
N-[(1S)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907997
N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907996
5-amino-N-[1-(3-fluorophenyl)ethyl]pyridine-2-carboxamide
CID 81317430
5-chloro-N-[1-(3-fluorophenyl)ethyl]pyrazine-2-carboxamide
CID 107236590
N-[1-(3-chlorophenyl)ethyl]-3-(trifluoromethyl)pyridine-4-carboxamide
CID 166229323
2-acetamido-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrazine-2-carboxamide
CID 174811279
2-acetamido-6-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrazine-2-carboxamide
CID 174811271
N-[(1R)-1-naphthalen-2-ylethyl]pyridine-2-carboxamide
CID 26084577

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide (CID 159606767) is N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide is CC(NC(=O)c1ccncn1)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide?
The InChIKey is MMEFTSYMYNHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c1-9(20-13(21)12-5-6-18-8-19-12)10-3-2-4-11(7-10)22-14(15,16)17/h2-9H,1H3,(H,20,21).
What are the key properties of N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide?
N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide has a molecular weight of 327.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 159606767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).