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

C28H31N3O2 — CID 110229728

IUPAC3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(-c2cccc(CC3(C(=O)NC(C)C)CCN(C(=O)c4ccncc4)C3)c2)cc1
InChIInChI=1S/C28H31N3O2/c1-20(2)30-27(33)28(13-16-31(19-28)26(32)24-11-14-29-15-12-24)18-22-5-4-6-25(17-22)23-9-7-21(3)8-10-23/h4-12,14-15,17,20H,13,16,18-19H2,1-3H3,(H,30,33)
InChIKeyOQQCTBZFTHECGA-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.66
Rot. Bonds6

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

3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 110229728) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
PubChem CID110229728
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(-c2cccc(CC3(C(=O)NC(C)C)CCN(C(=O)c4ccncc4)C3)c2)cc1
InChIInChI=1S/C28H31N3O2/c1-20(2)30-27(33)28(13-16-31(19-28)26(32)24-11-14-29-15-12-24)18-22-5-4-6-25(17-22)23-9-7-21(3)8-10-23/h4-12,14-15,17,20H,13,16,18-19H2,1-3H3,(H,30,33)
InChIKeyOQQCTBZFTHECGA-UHFFFAOYSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

(3S)-1-benzoyl-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579643
(3S)-3-[(3-phenylphenyl)methyl]-N-propan-2-yl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 92579934
(3S)-1-(4-aminobenzoyl)-3-[(3-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579902
N-propan-2-yl-1-(1H-pyrazole-5-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229653
(3R)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579911
(3S)-1-benzoyl-N-propan-2-yl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579910
1-(2-imidazol-1-ylpropanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229655
(3R)-N-propan-2-yl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579676
N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide
CID 110243400
(3R)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579562
(3S)-1-(cyclopropanecarbonyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579563
(3S)-1-(3,3-dimethylbutanoyl)-N-propan-2-yl-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92579617

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide (CID 110229728) is 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide is Cc1ccc(-c2cccc(CC3(C(=O)NC(C)C)CCN(C(=O)c4ccncc4)C3)c2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is OQQCTBZFTHECGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20(2)30-27(33)28(13-16-31(19-28)26(32)24-11-14-29-15-12-24)18-22-5-4-6-25(17-22)23-9-7-21(3)8-10-23/h4-12,14-15,17,20H,13,16,18-19H2,1-3H3,(H,30,33).
What are the key properties of 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide?
3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)phenyl]methyl]-N-propan-2-yl-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110229728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).