N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide

C22H22F3N3O4S — CID 170718122

IUPACN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)/C=C/[C@@H](NC(=O)c1cnc(C2(C(F)(F)F)CC2)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C22H22F3N3O4S/c1-33(30,31)12-9-17(14-7-8-14)27-18(29)16-13-26-20(21(10-11-21)22(23,24)25)28-19(16)32-15-5-3-2-4-6-15/h2-6,9,12-14,17H,7-8,10-11H2,1H3,(H,27,29)/b12-9+/t17-/m1/s1
InChIKeyLCBPXTOEWCFFMR-XLNAKTSKSA-N
MW481.50 g/mol
LogP3.93
Rot. Bonds8

About N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 170718122) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
PubChem CID170718122
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide
SMILESCS(=O)(=O)/C=C/[C@@H](NC(=O)c1cnc(C2(C(F)(F)F)CC2)nc1Oc1ccccc1)C1CC1
InChIInChI=1S/C22H22F3N3O4S/c1-33(30,31)12-9-17(14-7-8-14)27-18(29)16-13-26-20(21(10-11-21)22(23,24)25)28-19(16)32-15-5-3-2-4-6-15/h2-6,9,12-14,17H,7-8,10-11H2,1H3,(H,27,29)/b12-9+/t17-/m1/s1
InChIKeyLCBPXTOEWCFFMR-XLNAKTSKSA-N
XLogP3.93
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide (CID 170718122) is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide is CS(=O)(=O)/C=C/[C@@H](NC(=O)c1cnc(C2(C(F)(F)F)CC2)nc1Oc1ccccc1)C1CC1.
What is the InChIKey of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is LCBPXTOEWCFFMR-XLNAKTSKSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-33(30,31)12-9-17(14-7-8-14)27-18(29)16-13-26-20(21(10-11-21)22(23,24)25)28-19(16)32-15-5-3-2-4-6-15/h2-6,9,12-14,17H,7-8,10-11H2,1H3,(H,27,29)/b12-9+/t17-/m1/s1.
What are the key properties of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide?
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-4-phenoxy-2-[1-(trifluoromethyl)cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 170718122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).