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

C26H28F6N2O2 — CID 10239346

IUPAC[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N2CCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-16-23(19-7-3-2-4-8-19)14-24(33,15-23)22(35)34-9-5-6-10-34/h2-4,7-8,11-13,17H,5-6,9-10,14-16,33H2,1H3/t17-,23?,24?/m1/s1
InChIKeyHPUOJOVHXLUXCC-ZPSAWSNLSA-N
MW514.51 g/mol
LogP5.85
Rot. Bonds6

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

[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone (PubChem CID 10239346) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone
PubChem CID10239346
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N2CCCC2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-16-23(19-7-3-2-4-8-19)14-24(33,15-23)22(35)34-9-5-6-10-34/h2-4,7-8,11-13,17H,5-6,9-10,14-16,33H2,1H3/t17-,23?,24?/m1/s1
InChIKeyHPUOJOVHXLUXCC-ZPSAWSNLSA-N
XLogP5.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone (CID 10239346) is [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone is C[C@@H](OCC1(c2ccccc2)CC(N)(C(=O)N2CCCC2)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]-pyrrolidin-1-ylmethanone?
The InChIKey is HPUOJOVHXLUXCC-ZPSAWSNLSA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-17(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-16-23(19-7-3-2-4-8-19)14-24(33,15-23)22(35)34-9-5-6-10-34/h2-4,7-8,11-13,17H,5-6,9-10,14-16,33H2,1H3/t17-,23?,24?/m1/s1.
What are the key properties of [1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone?
[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]-pyrrolidin-1-ylmethanone has a molecular weight of 514.51 g/mol, XLogP of 5.85, 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10239346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).