2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol

C28H31F3N2O3 — CID 19974855

IUPAC2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31F3N2O3/c1-35-24-13-12-23(36-28(29,30)31)16-22(24)18-32-26-21(14-15-34)17-33-27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-27,32-34H,14-15,17-18H2,1H3
InChIKeyXPLIMHARXAAFIZ-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.85
Rot. Bonds10

About 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol

2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol (PubChem CID 19974855) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
PubChem CID19974855
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31F3N2O3/c1-35-24-13-12-23(36-28(29,30)31)16-22(24)18-32-26-21(14-15-34)17-33-27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-27,32-34H,14-15,17-18H2,1H3
InChIKeyXPLIMHARXAAFIZ-UHFFFAOYSA-N
XLogP4.85
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974854
2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974869
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982919
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
CID 18982909
2-benzhydryl-N-[(5-butan-2-yl-2-methoxyphenyl)methyl]-4-propylpiperidin-3-amine
CID 11648750
benzene;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 142835645
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 87678132
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
CID 70301789
2-[5-benzhydryl-4-[2-methoxy-N-methyl-5-(trifluoromethyl)anilino]pyrrolidin-3-yl]ethanol
CID 54136081

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol (CID 19974855) is 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol is COc1ccc(OC(F)(F)F)cc1CNC1C(CCO)CNC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol?
The InChIKey is XPLIMHARXAAFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-35-24-13-12-23(36-28(29,30)31)16-22(24)18-32-26-21(14-15-34)17-33-27(26)25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,16,21,25-27,32-34H,14-15,17-18H2,1H3.
What are the key properties of 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol?
2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol has a molecular weight of 500.56 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 19974855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).