2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide

C22H21ClF2N4O2 — CID 162669281

IUPAC2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
SMILESCC(=O)Nc1ccccc1C(F)(F)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H21ClF2N4O2/c1-14(30)29-19-6-3-2-5-17(19)22(24,25)21(31)28-11-4-10-26-18-9-12-27-20-13-15(23)7-8-16(18)20/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,26,27)(H,28,31)(H,29,30)
InChIKeyCDKRFDQSCLSODL-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.56
Rot. Bonds8

About 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide

2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide (PubChem CID 162669281) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
PubChem CID162669281
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Name2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide
SMILESCC(=O)Nc1ccccc1C(F)(F)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C22H21ClF2N4O2/c1-14(30)29-19-6-3-2-5-17(19)22(24,25)21(31)28-11-4-10-26-18-9-12-27-20-13-15(23)7-8-16(18)20/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,26,27)(H,28,31)(H,29,30)
InChIKeyCDKRFDQSCLSODL-UHFFFAOYSA-N
XLogP4.56
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

AV-608
CID 9917079
(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide
CID 121328278
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
(4-Chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
CID 1251584
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-3-(1H-indol-3-yl)propionamide
CID 11156598
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-hexyl]-3-(1H-indol-3-yl)propionamide
CID 11249115
N-[8-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-octyl]-3-(1H-indol-3-yl)propionamide
CID 11249560
N-[7-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-heptyl]-2-(1H-indol-3-yl)acetamide
CID 11283475
N-[6-(6-Chloro-1,2,3,4-tetrahydro-acridin-9-ylamino)-hexyl]4-(1H-Indol-3-yl)-butyramide
CID 11341331
Lipocrine
CID 11375002
N-[5-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)-pentyl]-4-(1H-indol-3-yl)butyramide
CID 11432076
Quinoline, 7-chloro-4-((4-(diethylamino)cyclohexyl)amino)-
CID 208605

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
The IUPAC name of 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide (CID 162669281) is 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
The canonical SMILES for 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide is CC(=O)Nc1ccccc1C(F)(F)C(=O)NCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
The InChIKey is CDKRFDQSCLSODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c1-14(30)29-19-6-3-2-5-17(19)22(24,25)21(31)28-11-4-10-26-18-9-12-27-20-13-15(23)7-8-16(18)20/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,26,27)(H,28,31)(H,29,30).
What are the key properties of 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide?
2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide has a molecular weight of 446.89 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidophenyl)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2,2-difluoroacetamide is sourced from PubChem (CID 162669281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).