(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide

C22H23ClFN3O2 — CID 110876102

IUPAC(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23ClFN3O2/c1-14-6-7-17(23)10-19(14)25-22(29)27-13-18(24)11-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10,18,20H,8-9,11-13H2,1H3,(H,25,29)/t18-,20-/m0/s1
InChIKeyBEMCXWHRDDXUEM-ICSRJNTNSA-N
MW415.90 g/mol
LogP4.18
Rot. Bonds2

About (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide

(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide (PubChem CID 110876102) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
PubChem CID110876102
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H23ClFN3O2/c1-14-6-7-17(23)10-19(14)25-22(29)27-13-18(24)11-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10,18,20H,8-9,11-13H2,1H3,(H,25,29)/t18-,20-/m0/s1
InChIKeyBEMCXWHRDDXUEM-ICSRJNTNSA-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

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Related Compounds

(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110876140
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876105
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876130
[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110876077
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
CID 20907614
N-(4-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137523
N-(2,5-dichlorophenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109137565
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109371737
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide (CID 110876102) is (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
The InChIKey is BEMCXWHRDDXUEM-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-14-6-7-17(23)10-19(14)25-22(29)27-13-18(24)11-20(27)21(28)26-9-8-15-4-2-3-5-16(15)12-26/h2-7,10,18,20H,8-9,11-13H2,1H3,(H,25,29)/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide?
(2S,4S)-N-(5-chloro-2-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-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 110876102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).