(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine

C22H22F7NO — CID 22885692

IUPAC(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine
SMILESCN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22F7NO/c1-12(14-9-15(21(24,25)26)11-16(10-14)22(27,28)29)31-19-8-7-18(30-2)20(19)13-3-5-17(23)6-4-13/h3-6,9-12,18-20,30H,7-8H2,1-2H3/t12-,18-,19+,20+/m1/s1
InChIKeyBGHSMICSHLUMLM-AFLPVOFRSA-N
MW449.41 g/mol
LogP6.48
Rot. Bonds5

About (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine

(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine (PubChem CID 22885692) has the molecular formula C22H22F7NO and a molecular weight of 449.41 g/mol. Its IUPAC name is (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine.

Molecular Properties

Compound Name(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine
PubChem CID22885692
Molecular FormulaC22H22F7NO
Molecular Weight449.41 g/mol
Exact Mass449.16
IUPAC Name(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine
SMILESCN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22F7NO/c1-12(14-9-15(21(24,25)26)11-16(10-14)22(27,28)29)31-19-8-7-18(30-2)20(19)13-3-5-17(23)6-4-13/h3-6,9-12,18-20,30H,7-8H2,1-2H3/t12-,18-,19+,20+/m1/s1
InChIKeyBGHSMICSHLUMLM-AFLPVOFRSA-N
XLogP6.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine?
The IUPAC name of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine (CID 22885692) is (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine.
What is the SMILES notation for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine?
The canonical SMILES for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine is CN[C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine?
The InChIKey is BGHSMICSHLUMLM-AFLPVOFRSA-N. The full InChI is InChI=1S/C22H22F7NO/c1-12(14-9-15(21(24,25)26)11-16(10-14)22(27,28)29)31-19-8-7-18(30-2)20(19)13-3-5-17(23)6-4-13/h3-6,9-12,18-20,30H,7-8H2,1-2H3/t12-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine?
(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine has a molecular weight of 449.41 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)-N-methylcyclopentan-1-amine is sourced from PubChem (CID 22885692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).