(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide

C28H33ClFN3O2 — CID 70049908

IUPAC(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@](C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C28H33ClFN3O2/c1-20(2)28(19-31,21-10-4-3-5-11-21)16-7-6-15-26(34)33-17-9-14-25(33)27(35)32-18-22-23(29)12-8-13-24(22)30/h3-5,8,10-13,20,25H,6-7,9,14-18H2,1-2H3,(H,32,35)/t25-,28+/m1/s1
InChIKeyLUDDMIKDZIHLTK-NAKRPHOHSA-N
MW498.04 g/mol
LogP5.76
Rot. Bonds10

About (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide (PubChem CID 70049908) has the molecular formula C28H33ClFN3O2 and a molecular weight of 498.04 g/mol. Its IUPAC name is (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
PubChem CID70049908
Molecular FormulaC28H33ClFN3O2
Molecular Weight498.04 g/mol
Exact Mass497.22
IUPAC Name(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@](C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1c(F)cccc1Cl)c1ccccc1
InChIInChI=1S/C28H33ClFN3O2/c1-20(2)28(19-31,21-10-4-3-5-11-21)16-7-6-15-26(34)33-17-9-14-25(33)27(35)32-18-22-23(29)12-8-13-24(22)30/h3-5,8,10-13,20,25H,6-7,9,14-18H2,1-2H3,(H,32,35)/t25-,28+/m1/s1
InChIKeyLUDDMIKDZIHLTK-NAKRPHOHSA-N
XLogP5.76
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(6-cyano-7-methyl-6-phenyloctanoyl)pyrrolidine-2-carboxamide
CID 70050338
(2R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70051379
(2R)-N-[(3-chlorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide
CID 70053809
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 70049543
(2R)-1-(6-cyano-7-methyl-6-phenyloctanoyl)-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 70051243
tert-butyl (2S)-2-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173162
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
N-benzyl-1-[4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carboxamide
CID 110625873
(2R)-N-benzhydryl-1-(6-cyano-6-phenyl-6-propylsulfonylhexanoyl)pyrrolidine-2-carboxamide
CID 70053718
2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67810813
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide (CID 70049908) is (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@](C#N)(CCCCC(=O)N1CCC[C@@H]1C(=O)NCc1c(F)cccc1Cl)c1ccccc1.
What is the InChIKey of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LUDDMIKDZIHLTK-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H33ClFN3O2/c1-20(2)28(19-31,21-10-4-3-5-11-21)16-7-6-15-26(34)33-17-9-14-25(33)27(35)32-18-22-23(29)12-8-13-24(22)30/h3-5,8,10-13,20,25H,6-7,9,14-18H2,1-2H3,(H,32,35)/t25-,28+/m1/s1.
What are the key properties of (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide has a molecular weight of 498.04 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[(6S)-6-cyano-7-methyl-6-phenyloctanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70049908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).