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

C21H23F4NO2S — CID 91241022

IUPAC(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F4NO2S/c1-13(15-6-10-20(22)19(12-15)21(23,24)25)26-17-7-3-16(11-17)14-4-8-18(9-5-14)29(2,27)28/h4-6,8-10,12-13,16-17,26H,3,7,11H2,1-2H3/t13-,16?,17+/m1/s1
InChIKeySDAYEJZWMOFKTK-SCMQIHGUSA-N
MW429.48 g/mol
LogP5.23
Rot. Bonds5

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

(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine (PubChem CID 91241022) has the molecular formula C21H23F4NO2S and a molecular weight of 429.48 g/mol. Its IUPAC name is (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
PubChem CID91241022
Molecular FormulaC21H23F4NO2S
Molecular Weight429.48 g/mol
Exact Mass429.14
IUPAC Name(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F4NO2S/c1-13(15-6-10-20(22)19(12-15)21(23,24)25)26-17-7-3-16(11-17)14-4-8-18(9-5-14)29(2,27)28/h4-6,8-10,12-13,16-17,26H,3,7,11H2,1-2H3/t13-,16?,17+/m1/s1
InChIKeySDAYEJZWMOFKTK-SCMQIHGUSA-N
XLogP5.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919839
N-((4-fluoro-1-(4-(methylsulfonyl) benzyl)piperidin-4-yl)methyl)-trans-2-phenylcyclopropylamine
CID 130453535
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
CID 20897875
1-(4-methylsulfonylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 24685614
N-[(4-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919838
N-[1-(4-methylsulfonylphenyl)propyl]-2,3-dihydro-1H-inden-2-amine
CID 50957880
N-{1-[4-(methylsulfonyl)phenyl]propyl}cyclopentanamine
CID 50982811
2,2,2-trifluoro-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]ethanamine
CID 75443081
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 84598631
CID 134803931
CID 134803931
1-(4-fluorophenyl)-N-[3-(4-methylsulfonylphenyl)propyl]propan-2-amine
CID 155119403
1-fluoro-3-(4-fluorophenyl)-N-[3-(4-methylsulfonylphenyl)propyl]propan-2-amine
CID 155119487

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The IUPAC name of (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine (CID 91241022) is (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine.
What is the SMILES notation for (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The canonical SMILES for (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine is C[C@@H](N[C@H]1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The InChIKey is SDAYEJZWMOFKTK-SCMQIHGUSA-N. The full InChI is InChI=1S/C21H23F4NO2S/c1-13(15-6-10-20(22)19(12-15)21(23,24)25)26-17-7-3-16(11-17)14-4-8-18(9-5-14)29(2,27)28/h4-6,8-10,12-13,16-17,26H,3,7,11H2,1-2H3/t13-,16?,17+/m1/s1.
What are the key properties of (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine has a molecular weight of 429.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine is sourced from PubChem (CID 91241022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).