6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide

C22H27ClF2N4O2 — CID 118566616

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide
SMILESCN(C)C(=O)CCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C22H27ClF2N4O2/c1-29(2)19(30)9-12-26-18-6-3-15-17(28-18)5-4-16(23)20(15)21(31)27-13-14-7-10-22(24,25)11-8-14/h3-6,14H,7-13H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyNRDZOWINXSSAGN-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.33
Rot. Bonds7

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide (PubChem CID 118566616) has the molecular formula C22H27ClF2N4O2 and a molecular weight of 452.93 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide
PubChem CID118566616
Molecular FormulaC22H27ClF2N4O2
Molecular Weight452.93 g/mol
Exact Mass452.18
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide
SMILESCN(C)C(=O)CCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C22H27ClF2N4O2/c1-29(2)19(30)9-12-26-18-6-3-15-17(28-18)5-4-16(23)20(15)21(31)27-13-14-7-10-22(24,25)11-8-14/h3-6,14H,7-13H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyNRDZOWINXSSAGN-UHFFFAOYSA-N
XLogP4.33
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide with MolForge

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Related Compounds

3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
N-[(3S)-1-[6-Chloro-5-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-2-quinolinyl]-3-piperidinyl]-beta-alanine
CID 11526539
6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227894
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (3,3-difluoro-cyclohexylmethyl)-amide
CID 102004341
6-Chloro-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566570
6-Chloro-2-cyclopent-1-enyl-quinoline-5-carboxylic acid (4,4-difluoro-cyclo hexyl methyl)-amide
CID 118566572
6-Chloro-2-cyclopentyl-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566586
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566589
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566591

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide (CID 118566616) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide is CN(C)C(=O)CCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide?
The InChIKey is NRDZOWINXSSAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N4O2/c1-29(2)19(30)9-12-26-18-6-3-15-17(28-18)5-4-16(23)20(15)21(31)27-13-14-7-10-22(24,25)11-8-14/h3-6,14H,7-13H2,1-2H3,(H,26,28)(H,27,31).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide has a molecular weight of 452.93 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[[3-(dimethylamino)-3-oxopropyl]amino]quinoline-5-carboxamide is sourced from PubChem (CID 118566616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).