trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine

C21H21F6NO — CID 11546190

IUPACtrans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine
SMILESN[C@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)16-8-14(9-17(10-16)21(25,26)27)12-29-13-19(7-6-18(28)11-19)15-4-2-1-3-5-15/h1-5,8-10,18H,6-7,11-13,28H2/t18-,19+/m0/s1
InChIKeyOGWFIIQUFKCEMC-RBUKOAKNSA-N
MW417.39 g/mol
LogP5.69
Rot. Bonds5

About trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine

trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine (PubChem CID 11546190) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine
PubChem CID11546190
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Nametrans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine
SMILESN[C@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)16-8-14(9-17(10-16)21(25,26)27)12-29-13-19(7-6-18(28)11-19)15-4-2-1-3-5-15/h1-5,8-10,18H,6-7,11-13,28H2/t18-,19+/m0/s1
InChIKeyOGWFIIQUFKCEMC-RBUKOAKNSA-N
XLogP5.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine (CID 11546190) is trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine is N[C@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
The InChIKey is OGWFIIQUFKCEMC-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21F6NO/c22-20(23,24)16-8-14(9-17(10-16)21(25,26)27)12-29-13-19(7-6-18(28)11-19)15-4-2-1-3-5-15/h1-5,8-10,18H,6-7,11-13,28H2/t18-,19+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine has a molecular weight of 417.39 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine is sourced from PubChem (CID 11546190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).