N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide

C19H18F3N3O4S — CID 174202767

IUPACN-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)C=CC(NC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C19H18F3N3O4S/c1-30(27,28)10-9-15(12-7-8-12)24-16(26)14-11-23-18(19(20,21)22)25-17(14)29-13-5-3-2-4-6-13/h2-6,9-12,15H,7-8H2,1H3,(H,24,26)
InChIKeyGBHBUTSVAUKXIR-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.35
Rot. Bonds7

About N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 174202767) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID174202767
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC NameN-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)C=CC(NC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C19H18F3N3O4S/c1-30(27,28)10-9-15(12-7-8-12)24-16(26)14-11-23-18(19(20,21)22)25-17(14)29-13-5-3-2-4-6-13/h2-6,9-12,15H,7-8H2,1H3,(H,24,26)
InChIKeyGBHBUTSVAUKXIR-UHFFFAOYSA-N
XLogP3.35
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-N-[(E)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 174196378
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-(1,1-difluoropropyl)-4-phenoxypyrimidine-5-carboxamide
CID 170718383
2-tert-butyl-N-[(E,1S)-1-cyclobutyl-3-methylsulfonylprop-2-enyl]-4-phenoxypyrimidine-5-carboxamide
CID 170718097
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
CID 170718122
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
CID 174204006
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-2-cyclopropyloxy-4-phenoxypyrimidine-5-carboxamide
CID 174203666
N-[(E)-1-cyclopropyl-3-(N,S-dimethylsulfonodiimidoyl)prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 178080971
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-2-[ethyl(methyl)amino]-4-phenoxypyrimidine-5-carboxamide
CID 170718171
2-[cyclopropyl(difluoro)methyl]-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-4-phenoxypyrimidine-5-carboxamide
CID 174208561
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide
CID 170718335
N-[(E)-1-cyclopropyl-3-[(S)-methylsulfinyl]prop-2-enyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 176965536
N-[(1S,2R)-1-cyclopropyl-3-methylsulfonyl-2-sulfanylpropyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
CID 171365646

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 174202767) is N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide is CS(=O)(=O)C=CC(NC(=O)c1cnc(C(F)(F)F)nc1Oc1ccccc1)C1CC1.
What is the InChIKey of N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GBHBUTSVAUKXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-30(27,28)10-9-15(12-7-8-12)24-16(26)14-11-23-18(19(20,21)22)25-17(14)29-13-5-3-2-4-6-13/h2-6,9-12,15H,7-8H2,1H3,(H,24,26).
What are the key properties of N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 441.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropyl-3-methylsulfonylprop-2-enyl)-4-phenoxy-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 174202767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).