(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide

C22H25FN2O2 — CID 124751964

IUPAC(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCN(C(=O)c2ccccc2Cc2ccc(C)c(F)c2)C1
InChIInChI=1S/C22H25FN2O2/c1-3-24-21(26)18-10-11-25(14-18)22(27)19-7-5-4-6-17(19)12-16-9-8-15(2)20(23)13-16/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyICUZMOSAAAVWNU-SFHVURJKSA-N
MW368.45 g/mol
LogP3.32
Rot. Bonds5

About (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide

(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide (PubChem CID 124751964) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
PubChem CID124751964
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCN(C(=O)c2ccccc2Cc2ccc(C)c(F)c2)C1
InChIInChI=1S/C22H25FN2O2/c1-3-24-21(26)18-10-11-25(14-18)22(27)19-7-5-4-6-17(19)12-16-9-8-15(2)20(23)13-16/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,24,26)/t18-/m0/s1
InChIKeyICUZMOSAAAVWNU-SFHVURJKSA-N
XLogP3.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide
CID 91841001
N-benzyl-1-(3-fluoro-4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 154842062
N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 55964211
N-(2-aminoethyl)-1-(2-benzylbenzoyl)piperidine-3-carboxamide
CID 119480881
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438
(3aR,7aR)-2-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344059
2-[(3-fluoro-4-methylphenyl)methyl]benzoate
CID 6990700
N-[(4-fluorophenyl)methyl]-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 7935481
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959
1-(2-aminopentanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119287980
N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134002117

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide (CID 124751964) is (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@H]1CCN(C(=O)c2ccccc2Cc2ccc(C)c(F)c2)C1.
What is the InChIKey of (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide?
The InChIKey is ICUZMOSAAAVWNU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-3-24-21(26)18-10-11-25(14-18)22(27)19-7-5-4-6-17(19)12-16-9-8-15(2)20(23)13-16/h4-9,13,18H,3,10-12,14H2,1-2H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide?
(3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-1-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 124751964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).