N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide

C33H39F3N2O3 — CID 42847936

IUPACN-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CN2CC(CN(CC(C)C)C(=O)c3ccc(C)cc3)C(c3cccc(C(F)(F)F)c3)C2)cc(OC)c1
InChIInChI=1S/C33H39F3N2O3/c1-22(2)17-38(32(39)25-11-9-23(3)10-12-25)20-27-19-37(18-24-13-29(40-4)16-30(14-24)41-5)21-31(27)26-7-6-8-28(15-26)33(34,35)36/h6-16,22,27,31H,17-21H2,1-5H3
InChIKeyRCWRTNWAHVQFHM-UHFFFAOYSA-N
MW568.68 g/mol
LogP7.05
Rot. Bonds10

About N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide

N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (PubChem CID 42847936) has the molecular formula C33H39F3N2O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
PubChem CID42847936
Molecular FormulaC33H39F3N2O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC NameN-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
SMILESCOc1cc(CN2CC(CN(CC(C)C)C(=O)c3ccc(C)cc3)C(c3cccc(C(F)(F)F)c3)C2)cc(OC)c1
InChIInChI=1S/C33H39F3N2O3/c1-22(2)17-38(32(39)25-11-9-23(3)10-12-25)20-27-19-37(18-24-13-29(40-4)16-30(14-24)41-5)21-31(27)26-7-6-8-28(15-26)33(34,35)36/h6-16,22,27,31H,17-21H2,1-5H3
InChIKeyRCWRTNWAHVQFHM-UHFFFAOYSA-N
XLogP7.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide (CID 42847936) is N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is COc1cc(CN2CC(CN(CC(C)C)C(=O)c3ccc(C)cc3)C(c3cccc(C(F)(F)F)c3)C2)cc(OC)c1.
What is the InChIKey of N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
The InChIKey is RCWRTNWAHVQFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O3/c1-22(2)17-38(32(39)25-11-9-23(3)10-12-25)20-27-19-37(18-24-13-29(40-4)16-30(14-24)41-5)21-31(27)26-7-6-8-28(15-26)33(34,35)36/h6-16,22,27,31H,17-21H2,1-5H3.
What are the key properties of N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide?
N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 568.68 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42847936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).