[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone

C27H30F6N2O2 — CID 10218122

IUPAC[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N2CCCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F6N2O2/c1-18(19-12-21(26(28,29)30)14-22(13-19)27(31,32)33)37-17-24(20-8-4-2-5-9-20)15-25(34,16-24)23(36)35-10-6-3-7-11-35/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15-17,34H2,1H3/t18-,24?,25?/m1/s1
InChIKeyWBCFUQRECRQFHU-SGAUDOEVSA-N
MW528.54 g/mol
LogP6.24
Rot. Bonds6

About [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone

[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone (PubChem CID 10218122) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone
PubChem CID10218122
Molecular FormulaC27H30F6N2O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N2CCCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H30F6N2O2/c1-18(19-12-21(26(28,29)30)14-22(13-19)27(31,32)33)37-17-24(20-8-4-2-5-9-20)15-25(34,16-24)23(36)35-10-6-3-7-11-35/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15-17,34H2,1H3/t18-,24?,25?/m1/s1
InChIKeyWBCFUQRECRQFHU-SGAUDOEVSA-N
XLogP6.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone 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 [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone?
The IUPAC name of [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone (CID 10218122) is [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone is C[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N2CCCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone?
The InChIKey is WBCFUQRECRQFHU-SGAUDOEVSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-18(19-12-21(26(28,29)30)14-22(13-19)27(31,32)33)37-17-24(20-8-4-2-5-9-20)15-25(34,16-24)23(36)35-10-6-3-7-11-35/h2,4-5,8-9,12-14,18H,3,6-7,10-11,15-17,34H2,1H3/t18-,24?,25?/m1/s1.
What are the key properties of [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone?
[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone has a molecular weight of 528.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 10218122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).