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

C27H34F4N2O — CID 46037212

IUPACN-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(CC1CN(Cc2ccc(C(F)(F)F)cc2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C27H34F4N2O/c1-18(2)13-33(26(34)19(3)4)16-22-15-32(17-25(22)21-6-5-7-24(28)12-21)14-20-8-10-23(11-9-20)27(29,30)31/h5-12,18-19,22,25H,13-17H2,1-4H3
InChIKeyZPIVUCUQUYZFHQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.20
Rot. Bonds8

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

N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 46037212) has the molecular formula C27H34F4N2O and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID46037212
Molecular FormulaC27H34F4N2O
Molecular Weight478.57 g/mol
Exact Mass478.26
IUPAC NameN-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(CC1CN(Cc2ccc(C(F)(F)F)cc2)CC1c1cccc(F)c1)C(=O)C(C)C
InChIInChI=1S/C27H34F4N2O/c1-18(2)13-33(26(34)19(3)4)16-22-15-32(17-25(22)21-6-5-7-24(28)12-21)14-20-8-10-23(11-9-20)27(29,30)31/h5-12,18-19,22,25H,13-17H2,1-4H3
InChIKeyZPIVUCUQUYZFHQ-UHFFFAOYSA-N
XLogP6.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 46037212) is N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is CC(C)CN(CC1CN(Cc2ccc(C(F)(F)F)cc2)CC1c1cccc(F)c1)C(=O)C(C)C.
What is the InChIKey of N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is ZPIVUCUQUYZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F4N2O/c1-18(2)13-33(26(34)19(3)4)16-22-15-32(17-25(22)21-6-5-7-24(28)12-21)14-20-8-10-23(11-9-20)27(29,30)31/h5-12,18-19,22,25H,13-17H2,1-4H3.
What are the key properties of N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide?
N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 478.57 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 46037212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).