N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C33H29FN4O — CID 135138463

IUPACN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)c1ccccc1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C33H29FN4O/c34-26-17-15-25(16-18-26)30-19-31(37-36-30)27-13-7-8-14-28(27)33(39)35-32-22-38(20-23-9-3-1-4-10-23)21-29(32)24-11-5-2-6-12-24/h1-19,29,32H,20-22H2,(H,35,39)(H,36,37)/t29-,32+/m0/s1
InChIKeyAGYLJMQOHXCDET-BHDXBOSCSA-N
MW516.62 g/mol
LogP6.28
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 135138463) has the molecular formula C33H29FN4O and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
PubChem CID135138463
Molecular FormulaC33H29FN4O
Molecular Weight516.62 g/mol
Exact Mass516.23
IUPAC NameN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)c1ccccc1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C33H29FN4O/c34-26-17-15-25(16-18-26)30-19-31(37-36-30)27-13-7-8-14-28(27)33(39)35-32-22-38(20-23-9-3-1-4-10-23)21-29(32)24-11-5-2-6-12-24/h1-19,29,32H,20-22H2,(H,35,39)(H,36,37)/t29-,32+/m0/s1
InChIKeyAGYLJMQOHXCDET-BHDXBOSCSA-N
XLogP6.28
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
(3S,4R)-N,1-dibenzyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 73350587
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
CID 151276390
N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 136583997
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 135138463) is N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1)c1ccccc1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
The InChIKey is AGYLJMQOHXCDET-BHDXBOSCSA-N. The full InChI is InChI=1S/C33H29FN4O/c34-26-17-15-25(16-18-26)30-19-31(37-36-30)27-13-7-8-14-28(27)33(39)35-32-22-38(20-23-9-3-1-4-10-23)21-29(32)24-11-5-2-6-12-24/h1-19,29,32H,20-22H2,(H,35,39)(H,36,37)/t29-,32+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 135138463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).