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

C20H22F3N3OS — CID 1152130

IUPAC(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H22F3N3OS/c1-13(18(27)24-15-10-6-3-7-11-15)28-19-25-16(14-8-4-2-5-9-14)12-17(26-19)20(21,22)23/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyNQGRTQLIGHCIQX-ZDUSSCGKSA-N
MW409.48 g/mol
LogP5.09
Rot. Bonds5

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

(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1152130) has the molecular formula C20H22F3N3OS and a molecular weight of 409.48 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1152130
Molecular FormulaC20H22F3N3OS
Molecular Weight409.48 g/mol
Exact Mass409.14
IUPAC Name(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H22F3N3OS/c1-13(18(27)24-15-10-6-3-7-11-15)28-19-25-16(14-8-4-2-5-9-14)12-17(26-19)20(21,22)23/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyNQGRTQLIGHCIQX-ZDUSSCGKSA-N
XLogP5.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145658
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
(2R)-1-[(2R)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152164
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152165
(2S)-N-benzyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152152
(2R)-N-(cyclohexylcarbamoyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanamide
CID 8731025
1-(2,6-dimethylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145646
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 1152237
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010
(2S)-1-(4-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 7029126
1-(3-methylpiperidin-1-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 3145718

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1152130) is (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is NQGRTQLIGHCIQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F3N3OS/c1-13(18(27)24-15-10-6-3-7-11-15)28-19-25-16(14-8-4-2-5-9-14)12-17(26-19)20(21,22)23/h2,4-5,8-9,12-13,15H,3,6-7,10-11H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 409.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1152130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).