(2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide

C22H23ClFN3O2 — CID 110876091

IUPAC(2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C22H23ClFN3O2/c1-14-6-7-18(11-19(14)23)25-22(29)27-13-17(24)10-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,11,17,20H,8-10,12-13H2,1H3,(H,25,29)/t17-,20-/m0/s1
InChIKeyHOLIBSRXDPUCSV-PXNSSMCTSA-N
MW415.90 g/mol
LogP4.18
Rot. Bonds2

About (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide

(2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876091) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876091
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name(2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)cc1Cl
InChIInChI=1S/C22H23ClFN3O2/c1-14-6-7-18(11-19(14)23)25-22(29)27-13-17(24)10-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,11,17,20H,8-10,12-13H2,1H3,(H,25,29)/t17-,20-/m0/s1
InChIKeyHOLIBSRXDPUCSV-PXNSSMCTSA-N
XLogP4.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)ureido)-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 11627700
N-(7-(3-(3-chloro-4-fluorophenyl)-1-(3-(4-methylpiperazin-1-yl)propyl)ureido)-5,6,7,8-tetrahydronaphthalen-2-yl)isobutyramide
CID 11720881
(R)-N2-(4-Chlorobenzyl)-N2-methyl-N1-[2-methyl-4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 24782574
1,2-Pyrrolidinedicarboxamide,N2-[(4-chlorophenyl)methyl]-N2-methyl-N1-[4-(trifluoromethyl)phenyl]-,(2R)-
CID 24782826
(R)-N2-(4-Chlorobenzyl)-N2-methyl-N1-p-tolylpyrrolidine-1,2-dicarboxamide
CID 25233579
N1-(4-Chlorophenyl)-N2-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 3219673
N~3~-(tert-butyl)-N~2~-(3-chlorophenyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide
CID 3701022
2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4320531
N-[(2-chlorophenyl)methyl]-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4881817
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(3-chloro-4-methylphenyl)piperidine-1-carboxamide
CID 16033246
(R)-N2-(4-Chlorobenzyl)-N1-(4-fluorophenyl)-N2-methylpyrrolidine-1,2-dicarboxamide
CID 25233580
(R)-N2-(4-Chlorobenzyl)-N1-[2-fluoro-4-(trifluoromethyl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
CID 25233755

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876091) is (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCc3ccccc3C2)cc1Cl.
What is the InChIKey of (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is HOLIBSRXDPUCSV-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-14-6-7-18(11-19(14)23)25-22(29)27-13-17(24)10-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,11,17,20H,8-10,12-13H2,1H3,(H,25,29)/t17-,20-/m0/s1.
What are the key properties of (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).