(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide

C20H29F3N2O2 — CID 176610163

IUPAC(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H](C)C1CCC(F)CC1F)C1=CC2C(F)CCCC2NC1=O
InChIInChI=1S/C20H29F3N2O2/c1-10(14-9-15-16(22)4-3-5-18(15)25-20(14)27)19(26)24-11(2)13-7-6-12(21)8-17(13)23/h9-13,15-18H,3-8H2,1-2H3,(H,24,26)(H,25,27)/t10-,11-,12?,13?,15?,16?,17?,18?/m0/s1
InChIKeyONXSDIWLWYBSPV-KEZWHUNWSA-N
MW386.46 g/mol
LogP3.17
Rot. Bonds4

About (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide

(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide (PubChem CID 176610163) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide
PubChem CID176610163
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide
SMILESC[C@H](C(=O)N[C@@H](C)C1CCC(F)CC1F)C1=CC2C(F)CCCC2NC1=O
InChIInChI=1S/C20H29F3N2O2/c1-10(14-9-15-16(22)4-3-5-18(15)25-20(14)27)19(26)24-11(2)13-7-6-12(21)8-17(13)23/h9-13,15-18H,3-8H2,1-2H3,(H,24,26)(H,25,27)/t10-,11-,12?,13?,15?,16?,17?,18?/m0/s1
InChIKeyONXSDIWLWYBSPV-KEZWHUNWSA-N
XLogP3.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide with MolForge

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Related Compounds

N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-[6-fluoro-4-methyl-2-oxo-5-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl]acetamide
CID 176610237
N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide
CID 176610147
2-(4-fluorophenyl)sulfonyl-N-(3-methylcyclohexyl)propanamide
CID 56797945
2,4-difluoro-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623212
N-[(1R)-1-cyclopropylethyl]-2,2-diphenylacetamide
CID 8855432
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 43009015
2-bromo-N-(1-cyclohexylethyl)propanamide
CID 107905148
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]propanamide
CID 81392560
(2S)-2-amino-N-(1-cyclohexylethyl)propanamide
CID 62405260
N-[(2S,3S)-1-[[(1S,2R)-2-(4-fluorophenyl)cyclopentyl]amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 124845421
N-(1-cyclohexylethyl)-5-fluoro-2,4-dioxopyrimidine-1-carboxamide
CID 10540930
carbonyl dichloride;fluorocyclobutane
CID 158358387

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide (CID 176610163) is (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide is C[C@H](C(=O)N[C@@H](C)C1CCC(F)CC1F)C1=CC2C(F)CCCC2NC1=O.
What is the InChIKey of (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide?
The InChIKey is ONXSDIWLWYBSPV-KEZWHUNWSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-10(14-9-15-16(22)4-3-5-18(15)25-20(14)27)19(26)24-11(2)13-7-6-12(21)8-17(13)23/h9-13,15-18H,3-8H2,1-2H3,(H,24,26)(H,25,27)/t10-,11-,12?,13?,15?,16?,17?,18?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide?
(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide has a molecular weight of 386.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 176610163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).