1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one

C26H28F6N2O2 — CID 10152510

IUPAC1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(CN2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17(18-10-20(25(27,28)29)12-21(11-18)26(30,31)32)36-16-23(19-6-3-2-4-7-19)13-24(33,14-23)15-34-9-5-8-22(34)35/h2-4,6-7,10-12,17H,5,8-9,13-16,33H2,1H3/t17-,23?,24?/m1/s1
InChIKeyZPFLGVNHFSHCEQ-ZPSAWSNLSA-N
MW514.51 g/mol
LogP5.85
Rot. Bonds7

About 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one

1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one (PubChem CID 10152510) has the molecular formula C26H28F6N2O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one
PubChem CID10152510
Molecular FormulaC26H28F6N2O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one
SMILESC[C@@H](OCC1(c2ccccc2)CC(N)(CN2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O2/c1-17(18-10-20(25(27,28)29)12-21(11-18)26(30,31)32)36-16-23(19-6-3-2-4-7-19)13-24(33,14-23)15-34-9-5-8-22(34)35/h2-4,6-7,10-12,17H,5,8-9,13-16,33H2,1H3/t17-,23?,24?/m1/s1
InChIKeyZPFLGVNHFSHCEQ-ZPSAWSNLSA-N
XLogP5.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one (CID 10152510) is 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one is C[C@@H](OCC1(c2ccccc2)CC(N)(CN2CCCC2=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one?
The InChIKey is ZPFLGVNHFSHCEQ-ZPSAWSNLSA-N. The full InChI is InChI=1S/C26H28F6N2O2/c1-17(18-10-20(25(27,28)29)12-21(11-18)26(30,31)32)36-16-23(19-6-3-2-4-7-19)13-24(33,14-23)15-34-9-5-8-22(34)35/h2-4,6-7,10-12,17H,5,8-9,13-16,33H2,1H3/t17-,23?,24?/m1/s1.
What are the key properties of 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one?
1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one has a molecular weight of 514.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 10152510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).