2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol

C28H31F3N2O2 — CID 54136081

IUPAC2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol
SMILESCOc1ccc(C(F)(F)F)cc1N(C)C1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31F3N2O2/c1-33(23-17-22(28(29,30)31)13-14-24(23)35-2)27-21(15-16-34)18-32-26(27)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17,21,25-27,32,34H,15-16,18H2,1-2H3
InChIKeyNXTZRSJICKOZLQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.32
Rot. Bonds8

About 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol

2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol (PubChem CID 54136081) has the molecular formula C28H31F3N2O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol
PubChem CID54136081
Molecular FormulaC28H31F3N2O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol
SMILESCOc1ccc(C(F)(F)F)cc1N(C)C1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31F3N2O2/c1-33(23-17-22(28(29,30)31)13-14-24(23)35-2)27-21(15-16-34)18-32-26(27)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17,21,25-27,32,34H,15-16,18H2,1-2H3
InChIKeyNXTZRSJICKOZLQ-UHFFFAOYSA-N
XLogP5.32
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol (CID 54136081) is 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol is COc1ccc(C(F)(F)F)cc1N(C)C1C(CCO)CNC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol?
The InChIKey is NXTZRSJICKOZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O2/c1-33(23-17-22(28(29,30)31)13-14-24(23)35-2)27-21(15-16-34)18-32-26(27)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-14,17,21,25-27,32,34H,15-16,18H2,1-2H3.
What are the key properties of 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol?
2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol has a molecular weight of 484.56 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 54136081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).