[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate

C29H27ClFN3O3 — CID 147177369

IUPAC[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate
SMILESCN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)[C@@H]1CCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C29H27ClFN3O3/c1-32(24-14-15-33(19-24)37-28(35)21-10-6-3-7-11-21)29(36)34-18-22(25-17-23(30)12-13-26(25)31)16-27(34)20-8-4-2-5-9-20/h2-13,16-17,24,27H,14-15,18-19H2,1H3/t24-,27+/m1/s1
InChIKeyBYXGJQGCRWDGJL-SQHAQQRYSA-N
MW520.00 g/mol
LogP5.82
Rot. Bonds5

About [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate

[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate (PubChem CID 147177369) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate
PubChem CID147177369
Molecular FormulaC29H27ClFN3O3
Molecular Weight520.00 g/mol
Exact Mass519.17
IUPAC Name[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate
SMILESCN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)[C@@H]1CCN(OC(=O)c2ccccc2)C1
InChIInChI=1S/C29H27ClFN3O3/c1-32(24-14-15-33(19-24)37-28(35)21-10-6-3-7-11-21)29(36)34-18-22(25-17-23(30)12-13-26(25)31)16-27(34)20-8-4-2-5-9-20/h2-13,16-17,24,27H,14-15,18-19H2,1H3/t24-,27+/m1/s1
InChIKeyBYXGJQGCRWDGJL-SQHAQQRYSA-N
XLogP5.82
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-5-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 59656617
4-(5-bromo-2-fluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 10318130
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
2-(3-aminophenyl)-4-(2,5-difluorophenyl)-N,N-dimethyl-2,5-dihydropyrrole-1-carboxamide
CID 10088803
(2S)-2-amino-1-[4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4,4-dimethylpentan-1-one
CID 58641438
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]acetic acid
CID 68897900
1-[4-(2,5-difluorophenyl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 10403280
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 59682327
[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]-[2-(dimethylamino)ethyl]carbamic acid
CID 68899391

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate?
The IUPAC name of [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate (CID 147177369) is [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate?
The canonical SMILES for [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate is CN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)[C@@H]1CCN(OC(=O)c2ccccc2)C1.
What is the InChIKey of [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate?
The InChIKey is BYXGJQGCRWDGJL-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c1-32(24-14-15-33(19-24)37-28(35)21-10-6-3-7-11-21)29(36)34-18-22(25-17-23(30)12-13-26(25)31)16-27(34)20-8-4-2-5-9-20/h2-13,16-17,24,27H,14-15,18-19H2,1H3/t24-,27+/m1/s1.
What are the key properties of [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate?
[(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate has a molecular weight of 520.00 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[(2S)-4-(5-chloro-2-fluorophenyl)-2-phenyl-2,5-dihydropyrrole-1-carbonyl]-methylamino]pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 147177369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).