(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide

C17H18ClF3N2OS — CID 9288919

IUPAC(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H18ClF3N2OS/c1-11(15(24)23-16(10-22)7-3-2-4-8-16)25-12-5-6-14(18)13(9-12)17(19,20)21/h5-6,9,11H,2-4,7-8H2,1H3,(H,23,24)/t11-/m1/s1
InChIKeyREQSCMOMDONJCY-LLVKDONJSA-N
MW390.86 g/mol
LogP5.18
Rot. Bonds4

About (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide

(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide (PubChem CID 9288919) has the molecular formula C17H18ClF3N2OS and a molecular weight of 390.86 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
PubChem CID9288919
Molecular FormulaC17H18ClF3N2OS
Molecular Weight390.86 g/mol
Exact Mass390.08
IUPAC Name(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C17H18ClF3N2OS/c1-11(15(24)23-16(10-22)7-3-2-4-8-16)25-12-5-6-14(18)13(9-12)17(19,20)21/h5-6,9,11H,2-4,7-8H2,1H3,(H,23,24)/t11-/m1/s1
InChIKeyREQSCMOMDONJCY-LLVKDONJSA-N
XLogP5.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8633916
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
N-(1-cyanocyclopentyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 87017619
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7397770
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(1-cyanocyclopentyl)acetamide
CID 37479013
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 51468554
(2R)-N-(5-chloro-2-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7397776
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide
CID 38357458
N-benzyl-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 16514506
(2S)-N-(3-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7363945
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 7397774
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16514508

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide (CID 9288919) is (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide is C[C@@H](Sc1ccc(Cl)c(C(F)(F)F)c1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is REQSCMOMDONJCY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18ClF3N2OS/c1-11(15(24)23-16(10-22)7-3-2-4-8-16)25-12-5-6-14(18)13(9-12)17(19,20)21/h5-6,9,11H,2-4,7-8H2,1H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide?
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 390.86 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 9288919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).