(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide

C27H29N3O2 — CID 92592317

IUPAC(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccccn2)C1
InChIInChI=1S/C27H29N3O2/c1-2-28-26(32)27(14-16-30(20-27)25(31)18-24-13-6-7-15-29-24)19-21-9-8-12-23(17-21)22-10-4-3-5-11-22/h3-13,15,17H,2,14,16,18-20H2,1H3,(H,28,32)/t27-/m1/s1
InChIKeyAMZXFYMIUSBAIS-HHHXNRCGSA-N
MW427.55 g/mol
LogP3.89
Rot. Bonds7

About (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide

(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide (PubChem CID 92592317) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
PubChem CID92592317
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccccn2)C1
InChIInChI=1S/C27H29N3O2/c1-2-28-26(32)27(14-16-30(20-27)25(31)18-24-13-6-7-15-29-24)19-21-9-8-12-23(17-21)22-10-4-3-5-11-22/h3-13,15,17H,2,14,16,18-20H2,1H3,(H,28,32)/t27-/m1/s1
InChIKeyAMZXFYMIUSBAIS-HHHXNRCGSA-N
XLogP3.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 110245826
(3R)-N-ethyl-3-[(4-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxamide
CID 92591973
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592173
N-ethyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110243848
N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxamide
CID 110229697
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
(3R)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584975
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-N-ethyl-1-[2-(3-methylphenyl)acetyl]-3-[(3-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592305
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide (CID 92592317) is (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)Cc2ccccn2)C1.
What is the InChIKey of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
The InChIKey is AMZXFYMIUSBAIS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-2-28-26(32)27(14-16-30(20-27)25(31)18-24-13-6-7-15-29-24)19-21-9-8-12-23(17-21)22-10-4-3-5-11-22/h3-13,15,17H,2,14,16,18-20H2,1H3,(H,28,32)/t27-/m1/s1.
What are the key properties of (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide?
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).