(2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide

C21H19Cl2FN2O2 — CID 52530092

IUPAC(2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESC[C@]1(C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2F)CC1(Cl)Cl
InChIInChI=1S/C21H19Cl2FN2O2/c1-20(12-21(20,22)23)19(28)26-16-9-5-2-6-13(16)10-11-17(26)18(27)25-15-8-4-3-7-14(15)24/h2-9,17H,10-12H2,1H3,(H,25,27)/t17-,20+/m0/s1
InChIKeyWMLCTOIZUWIOSN-FXAWDEMLSA-N
MW421.30 g/mol
LogP4.70
Rot. Bonds3

About (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide

(2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 52530092) has the molecular formula C21H19Cl2FN2O2 and a molecular weight of 421.30 g/mol. Its IUPAC name is (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID52530092
Molecular FormulaC21H19Cl2FN2O2
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name(2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESC[C@]1(C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2F)CC1(Cl)Cl
InChIInChI=1S/C21H19Cl2FN2O2/c1-20(12-21(20,22)23)19(28)26-16-9-5-2-6-13(16)10-11-17(26)18(27)25-15-8-4-3-7-14(15)24/h2-9,17H,10-12H2,1H3,(H,25,27)/t17-,20+/m0/s1
InChIKeyWMLCTOIZUWIOSN-FXAWDEMLSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 24690959
1-(2-cyclopropylpyrimidine-4-carbonyl)-N-(2-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 86939370
N-(2-fluorophenyl)-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108954785
N-(2-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110420250
1-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-2-carboxamide
CID 127043076
N-(2-fluorophenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110373818
N-(2-fluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 6468631
N,1-bis(2-fluorophenyl)piperidine-4-carboxamide
CID 17152573
N-(2-fluorophenyl)-2-methyl-4H-quinoline-1-carboxamide
CID 22474638
N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3736228
(2S)-1-(4-chlorobenzoyl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 92664892
(2R)-1-benzoyl-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 51605160

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide (CID 52530092) is (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide is C[C@]1(C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2F)CC1(Cl)Cl.
What is the InChIKey of (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is WMLCTOIZUWIOSN-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O2/c1-20(12-21(20,22)23)19(28)26-16-9-5-2-6-13(16)10-11-17(26)18(27)25-15-8-4-3-7-14(15)24/h2-9,17H,10-12H2,1H3,(H,25,27)/t17-,20+/m0/s1.
What are the key properties of (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide?
(2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 421.30 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]-N-(2-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 52530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).