N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C21H24F3N3OS — CID 3145658

IUPACN-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C21H24F3N3OS/c1-14(19(28)27(2)16-11-7-4-8-12-16)29-20-25-17(15-9-5-3-6-10-15)13-18(26-20)21(22,23)24/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3
InChIKeyURIANYFCHDYZKF-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.43
Rot. Bonds5

About N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 3145658) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID3145658
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC NameN-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C21H24F3N3OS/c1-14(19(28)27(2)16-11-7-4-8-12-16)29-20-25-17(15-9-5-3-6-10-15)13-18(26-20)21(22,23)24/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3
InChIKeyURIANYFCHDYZKF-UHFFFAOYSA-N
XLogP5.43
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 3145658) is N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N(C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is URIANYFCHDYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-14(19(28)27(2)16-11-7-4-8-12-16)29-20-25-17(15-9-5-3-6-10-15)13-18(26-20)21(22,23)24/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 423.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3145658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).