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

C27H32N4O — CID 92589293

IUPAC(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCc1ncc(CN2CC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)cn1
InChIInChI=1S/C27H32N4O/c1-4-25-28-17-22(18-29-25)19-31-15-14-27(20-31,26(32)30(2)3)16-21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,17-18H,4,14-16,19-20H2,1-3H3/t27-/m0/s1
InChIKeyKCQCSLJCIFBUDQ-MHZLTWQESA-N
MW428.58 g/mol
LogP4.23
Rot. Bonds7

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

(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92589293) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92589293
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCc1ncc(CN2CC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)cn1
InChIInChI=1S/C27H32N4O/c1-4-25-28-17-22(18-29-25)19-31-15-14-27(20-31,26(32)30(2)3)16-21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,17-18H,4,14-16,19-20H2,1-3H3/t27-/m0/s1
InChIKeyKCQCSLJCIFBUDQ-MHZLTWQESA-N
XLogP4.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92589296
N,N-dimethyl-1-(pyridin-2-ylmethyl)-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231344
(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92589298
(3S)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 92605591
N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229774
(3S)-N,N-dimethyl-1-(pyridin-2-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605559
(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 124751059
(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 92604751
1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232463
(3R)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585101
N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 110232465
N,N-dimethyl-4-[(4-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)piperidine-4-carboxamide
CID 155982870

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92589293) is (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CCc1ncc(CN2CC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)cn1.
What is the InChIKey of (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is KCQCSLJCIFBUDQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O/c1-4-25-28-17-22(18-29-25)19-31-15-14-27(20-31,26(32)30(2)3)16-21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,17-18H,4,14-16,19-20H2,1-3H3/t27-/m0/s1.
What are the key properties of (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-ethylpyrimidin-5-yl)methyl]-N,N-dimethyl-3-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92589293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).