(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C25H32N2O2 — CID 92592173

IUPAC(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C25H32N2O2/c1-5-26-22(28)25(14-15-27(18-25)23(29)24(2,3)4)17-19-10-9-13-21(16-19)20-11-7-6-8-12-20/h6-13,16H,5,14-15,17-18H2,1-4H3,(H,26,28)/t25-/m1/s1
InChIKeyOCONYHNIUVYCBJ-RUZDIDTESA-N
MW392.54 g/mol
LogP4.30
Rot. Bonds5

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

(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92592173) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92592173
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C25H32N2O2/c1-5-26-22(28)25(14-15-27(18-25)23(29)24(2,3)4)17-19-10-9-13-21(16-19)20-11-7-6-8-12-20/h6-13,16H,5,14-15,17-18H2,1-4H3,(H,26,28)/t25-/m1/s1
InChIKeyOCONYHNIUVYCBJ-RUZDIDTESA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-methyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110229743
(3S)-1-(4-aminobenzoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592401
N-ethyl-3-[(3-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110243848
N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 110084047
N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 110229783
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-3-carboxamide
CID 92592317
(3R)-N-ethyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584975
(3S)-N-ethyl-3-[(3-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)pyrrolidine-3-carboxamide
CID 92592501
N-ethyl-1-(1-ethylpyrazole-3-carbonyl)-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110243404
(3S)-1-(2,4-dimethylpyrimidine-5-carbonyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592487
(3R)-N-ethyl-1-(2-fluorobenzoyl)-3-[(3-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92592440
N-ethyl-1-(5-methylthiophene-3-carbonyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982942

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92592173) is (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C(C)(C)C)C1.
What is the InChIKey of (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is OCONYHNIUVYCBJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N2O2/c1-5-26-22(28)25(14-15-27(18-25)23(29)24(2,3)4)17-19-10-9-13-21(16-19)20-11-7-6-8-12-20/h6-13,16H,5,14-15,17-18H2,1-4H3,(H,26,28)/t25-/m1/s1.
What are the key properties of (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethylpropanoyl)-N-ethyl-3-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92592173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).