(2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide

C15H20F3N3O3S — CID 136886604

IUPAC(2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)[S@](=O)Cc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C15H20F3N3O3S/c1-9(14(23)19-10-5-3-2-4-6-10)25(24)8-12-20-11(15(16,17)18)7-13(22)21-12/h7,9-10H,2-6,8H2,1H3,(H,19,23)(H,20,21,22)/t9-,25+/m0/s1
InChIKeyAATFRFZETLLOPL-OLUQVHSISA-N
MW379.40 g/mol
LogP1.87
Rot. Bonds5

About (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide

(2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide (PubChem CID 136886604) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
PubChem CID136886604
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC Name(2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)[S@](=O)Cc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C15H20F3N3O3S/c1-9(14(23)19-10-5-3-2-4-6-10)25(24)8-12-20-11(15(16,17)18)7-13(22)21-12/h7,9-10H,2-6,8H2,1H3,(H,19,23)(H,20,21,22)/t9-,25+/m0/s1
InChIKeyAATFRFZETLLOPL-OLUQVHSISA-N
XLogP1.87
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-N-methyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide
CID 136886593
N-cyclopentyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135561678
2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136783553
(2R)-2-[(S)-(2-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599468
(2R)-N-cyclohexyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135905211
(2R)-2-[(R)-(5-chlorothiophen-2-yl)methylsulfinyl]-N-cyclohexylpropanamide
CID 95599592
(2S)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599447
3-[[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfinylmethyl]benzamide
CID 71878718
N-cyclododecyl-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705774
(2S)-2-[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599483
(2R)-2-[(R)-(2-chloro-6-fluorophenyl)methylsulfinyl]-N-cyclopentylpropanamide
CID 95599486
N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide (CID 136886604) is (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide is C[C@@H](C(=O)NC1CCCCC1)[S@](=O)Cc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
The InChIKey is AATFRFZETLLOPL-OLUQVHSISA-N. The full InChI is InChI=1S/C15H20F3N3O3S/c1-9(14(23)19-10-5-3-2-4-6-10)25(24)8-12-20-11(15(16,17)18)7-13(22)21-12/h7,9-10H,2-6,8H2,1H3,(H,19,23)(H,20,21,22)/t9-,25+/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide?
(2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide has a molecular weight of 379.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(R)-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methylsulfinyl]propanamide is sourced from PubChem (CID 136886604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).