(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C27H32N4O — CID 92589296

IUPAC(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cnc(CC)nc2)C1
InChIInChI=1S/C27H32N4O/c1-3-25-29-17-22(18-30-25)19-31-15-14-27(20-31,26(32)28-4-2)16-21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,17-18H,3-4,14-16,19-20H2,1-2H3,(H,28,32)/t27-/m0/s1
InChIKeyOBANFLHXEPGQOO-MHZLTWQESA-N
MW428.58 g/mol
LogP4.28
Rot. Bonds8

About (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92589296) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92589296
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cnc(CC)nc2)C1
InChIInChI=1S/C27H32N4O/c1-3-25-29-17-22(18-30-25)19-31-15-14-27(20-31,26(32)28-4-2)16-21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,17-18H,3-4,14-16,19-20H2,1-2H3,(H,28,32)/t27-/m0/s1
InChIKeyOBANFLHXEPGQOO-MHZLTWQESA-N
XLogP4.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92589293
(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92589298
(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 124751059
(3R)-1-(cyclopropylmethyl)-N-ethyl-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592512
(3S)-1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592235
(3R)-N-ethyl-3-[(4-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxamide
CID 92591973
(3S)-N-ethyl-1-(pyrazine-2-carbonyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592493
(3R)-1-(4-amino-1,2,5-oxadiazole-3-carbonyl)-N-ethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 92592011
1-[(2-ethylpyrimidin-5-yl)methyl]-N-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 127249257
(3S)-1,3-dibenzylpyrrolidine-3-carboxylic acid
CID 34180361
(3S)-N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92580024
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92589296) is (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cnc(CC)nc2)C1.
What is the InChIKey of (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is OBANFLHXEPGQOO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O/c1-3-25-29-17-22(18-30-25)19-31-15-14-27(20-31,26(32)28-4-2)16-21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,17-18H,3-4,14-16,19-20H2,1-2H3,(H,28,32)/t27-/m0/s1.
What are the key properties of (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92589296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).