N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

C30H32F4N2O — CID 42847924

IUPACN-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC1CN(Cc2ccccc2F)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C30H32F4N2O/c1-21(2)16-36(29(37)22-9-4-3-5-10-22)19-25-18-35(17-24-11-6-7-14-28(24)31)20-27(25)23-12-8-13-26(15-23)30(32,33)34/h3-15,21,25,27H,16-20H2,1-2H3
InChIKeyOPBQTYHGBYJNIS-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.86
Rot. Bonds8

About N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide

N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 42847924) has the molecular formula C30H32F4N2O and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID42847924
Molecular FormulaC30H32F4N2O
Molecular Weight512.59 g/mol
Exact Mass512.25
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(CC1CN(Cc2ccccc2F)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIInChI=1S/C30H32F4N2O/c1-21(2)16-36(29(37)22-9-4-3-5-10-22)19-25-18-35(17-24-11-6-7-14-28(24)31)20-27(25)23-12-8-13-26(15-23)30(32,33)34/h3-15,21,25,27H,16-20H2,1-2H3
InChIKeyOPBQTYHGBYJNIS-UHFFFAOYSA-N
XLogP6.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide (CID 42847924) is N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC1CN(Cc2ccccc2F)CC1c1cccc(C(F)(F)F)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is OPBQTYHGBYJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N2O/c1-21(2)16-36(29(37)22-9-4-3-5-10-22)19-25-18-35(17-24-11-6-7-14-28(24)31)20-27(25)23-12-8-13-26(15-23)30(32,33)34/h3-15,21,25,27H,16-20H2,1-2H3.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide?
N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 512.59 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).