3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide

C28H31N3O2 — CID 110232771

IUPAC3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESCCCNC(=O)C1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C28H31N3O2/c1-3-14-30-27(33)28(13-17-31(20-28)26(32)22-11-15-29-16-12-22)19-24-8-4-5-10-25(24)23-9-6-7-21(2)18-23/h4-12,15-16,18H,3,13-14,17,19-20H2,1-2H3,(H,30,33)
InChIKeyZOJWQXOBMKNBSE-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.66
Rot. Bonds7

About 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide

3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 110232771) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
PubChem CID110232771
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESCCCNC(=O)C1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1
InChIInChI=1S/C28H31N3O2/c1-3-14-30-27(33)28(13-17-31(20-28)26(32)22-11-15-29-16-12-22)19-24-8-4-5-10-25(24)23-9-6-7-21(2)18-23/h4-12,15-16,18H,3,13-14,17,19-20H2,1-2H3,(H,30,33)
InChIKeyZOJWQXOBMKNBSE-UHFFFAOYSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110232770
(3S)-1-benzoyl-N-methyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92561153
(3R)-1-butanoyl-N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92586237
N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 110230945
(3R)-1-benzoyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92561151
N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-3-carboxamide
CID 110230949
1-(cyclobutanecarbonyl)-N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230948
(3R)-1-acetyl-N-(2-methylpropyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579132
N-(2-methylpropyl)-1-(pyridine-4-carbonyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110230829
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104
(3R)-1-(3-fluorobenzoyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579909

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide (CID 110232771) is 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide is CCCNC(=O)C1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)c2ccncc2)C1.
What is the InChIKey of 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is ZOJWQXOBMKNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-14-30-27(33)28(13-17-31(20-28)26(32)22-11-15-29-16-12-22)19-24-8-4-5-10-25(24)23-9-6-7-21(2)18-23/h4-12,15-16,18H,3,13-14,17,19-20H2,1-2H3,(H,30,33).
What are the key properties of 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenyl)phenyl]methyl]-N-propyl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110232771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).