(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine

C21H24F3NO2S — CID 90688734

IUPAC(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO2S/c1-14(16-4-3-5-18(12-16)21(22,23)24)25-19-9-6-17(13-19)15-7-10-20(11-8-15)28(2,26)27/h3-5,7-8,10-12,14,17,19,25H,6,9,13H2,1-2H3/t14-,17?,19+/m1/s1
InChIKeyFDJMTEJMEQRXET-UKFYSOHNSA-N
MW411.49 g/mol
LogP5.10
Rot. Bonds5

About (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine

(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine (PubChem CID 90688734) has the molecular formula C21H24F3NO2S and a molecular weight of 411.49 g/mol. Its IUPAC name is (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine.

Molecular Properties

Compound Name(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
PubChem CID90688734
Molecular FormulaC21H24F3NO2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO2S/c1-14(16-4-3-5-18(12-16)21(22,23)24)25-19-9-6-17(13-19)15-7-10-20(11-8-15)28(2,26)27/h3-5,7-8,10-12,14,17,19,25H,6,9,13H2,1-2H3/t14-,17?,19+/m1/s1
InChIKeyFDJMTEJMEQRXET-UKFYSOHNSA-N
XLogP5.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 91241022
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 77407497
3-methylsulfanyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 103786809
3-propan-2-yl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclobutan-1-amine
CID 103561386
1,1-dioxo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]thian-4-amine
CID 43615085
N-[1-[3-(trifluoromethyl)phenyl]ethyl]thiolan-3-amine
CID 43223825
1-cyclohexyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]methanesulfonamide
CID 95733802
2-[4-[3-[1-(3-ethoxyphenyl)ethylamino]cyclopentyl]phenoxy]-N-methylsulfonylacetamide
CID 75298781
N-piperidin-4-yl-4-[(1S)-3-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]cyclopentyl]benzamide
CID 158758791
3-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]cyclopentan-1-amine
CID 103786848
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091

Frequently Asked Questions

What is the IUPAC name of (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine?
The IUPAC name of (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine (CID 90688734) is (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine.
What is the SMILES notation for (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine?
The canonical SMILES for (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine is C[C@@H](N[C@H]1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine?
The InChIKey is FDJMTEJMEQRXET-UKFYSOHNSA-N. The full InChI is InChI=1S/C21H24F3NO2S/c1-14(16-4-3-5-18(12-16)21(22,23)24)25-19-9-6-17(13-19)15-7-10-20(11-8-15)28(2,26)27/h3-5,7-8,10-12,14,17,19,25H,6,9,13H2,1-2H3/t14-,17?,19+/m1/s1.
What are the key properties of (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine?
(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine has a molecular weight of 411.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine is sourced from PubChem (CID 90688734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).