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

C23H24F7NO — CID 22885691

IUPAC(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine
SMILESCCN[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/C23H24F7NO/c1-3-31-19-8-9-20(21(19)14-4-6-18(24)7-5-14)32-13(2)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h4-7,10-13,19-21,31H,3,8-9H2,1-2H3/t13-,19-,20+,21+/m1/s1
InChIKeyHXYBGSBEAXRDNM-XXOQXHNZSA-N
MW463.44 g/mol
LogP6.87
Rot. Bonds6

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

(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine (PubChem CID 22885691) has the molecular formula C23H24F7NO and a molecular weight of 463.44 g/mol. Its IUPAC name is (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine.

Molecular Properties

Compound Name(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine
PubChem CID22885691
Molecular FormulaC23H24F7NO
Molecular Weight463.44 g/mol
Exact Mass463.17
IUPAC Name(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine
SMILESCCN[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/C23H24F7NO/c1-3-31-19-8-9-20(21(19)14-4-6-18(24)7-5-14)32-13(2)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h4-7,10-13,19-21,31H,3,8-9H2,1-2H3/t13-,19-,20+,21+/m1/s1
InChIKeyHXYBGSBEAXRDNM-XXOQXHNZSA-N
XLogP6.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 56.87
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]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine?
The IUPAC name of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine (CID 22885691) is (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine.
What is the SMILES notation for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine?
The canonical SMILES for (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine is CCN[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]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine?
The InChIKey is HXYBGSBEAXRDNM-XXOQXHNZSA-N. The full InChI is InChI=1S/C23H24F7NO/c1-3-31-19-8-9-20(21(19)14-4-6-18(24)7-5-14)32-13(2)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h4-7,10-13,19-21,31H,3,8-9H2,1-2H3/t13-,19-,20+,21+/m1/s1.
What are the key properties of (1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine?
(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine has a molecular weight of 463.44 g/mol, XLogP of 6.87, 6 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]-N-ethyl-2-(4-fluorophenyl)cyclopentan-1-amine is sourced from PubChem (CID 22885691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).