(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C28H31N3O2 — CID 92592305

IUPAC(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)Cc2cccc(C)c2)C1
InChIInChI=1S/C28H31N3O2/c1-3-30-27(33)28(18-23-9-5-10-24(16-23)25-11-6-13-29-19-25)12-14-31(20-28)26(32)17-22-8-4-7-21(2)15-22/h4-11,13,15-16,19H,3,12,14,17-18,20H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyIGFGKKVRPMHONJ-MUUNZHRXSA-N
MW441.58 g/mol
LogP4.20
Rot. Bonds7

About (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592305) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592305
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)Cc2cccc(C)c2)C1
InChIInChI=1S/C28H31N3O2/c1-3-30-27(33)28(18-23-9-5-10-24(16-23)25-11-6-13-29-19-25)12-14-31(20-28)26(32)17-22-8-4-7-21(2)15-22/h4-11,13,15-16,19H,3,12,14,17-18,20H2,1-2H3,(H,30,33)/t28-/m1/s1
InChIKeyIGFGKKVRPMHONJ-MUUNZHRXSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-ethyl-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592232
N-ethyl-3-[[2-(3-methylphenyl)phenyl]methyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-3-carboxamide
CID 110230949
1-[2-(3-methylphenyl)acetyl]-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805777
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 110245826
1-(cyclopentanecarbonyl)-N-ethyl-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232207
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 92592317
(3S)-N,N-dimethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92560568
N-ethyl-1-(oxolane-2-carbonyl)-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083941
1-butanoyl-N-cyclopropyl-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229548
(3S)-N-ethyl-1-(pyrazine-2-carbonyl)-3-[(3-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592146
1-(2-cyclopentylacetyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231361

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592305) is (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)Cc2cccc(C)c2)C1.
What is the InChIKey of (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IGFGKKVRPMHONJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-3-30-27(33)28(18-23-9-5-10-24(16-23)25-11-6-13-29-19-25)12-14-31(20-28)26(32)17-22-8-4-7-21(2)15-22/h4-11,13,15-16,19H,3,12,14,17-18,20H2,1-2H3,(H,30,33)/t28-/m1/s1.
What are the key properties of (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).