7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide

C18H18F5IN2O3 — CID 163900375

IUPAC7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide
SMILESO=C(NC1CCC(I(O)C(F)(F)F)CC1)c1cnc2cc(OC(F)F)ccc2c1
InChIInChI=1S/C18H18F5IN2O3/c19-17(20)29-14-6-1-10-7-11(9-25-15(10)8-14)16(27)26-13-4-2-12(3-5-13)24(28)18(21,22)23/h1,6-9,12-13,17,28H,2-5H2,(H,26,27)
InChIKeyQJHXRTKQJAJAHZ-UHFFFAOYSA-N
MW532.25 g/mol
LogP4.81
Rot. Bonds5

About 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide

7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide (PubChem CID 163900375) has the molecular formula C18H18F5IN2O3 and a molecular weight of 532.25 g/mol. Its IUPAC name is 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide
PubChem CID163900375
Molecular FormulaC18H18F5IN2O3
Molecular Weight532.25 g/mol
Exact Mass532.03
IUPAC Name7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide
SMILESO=C(NC1CCC(I(O)C(F)(F)F)CC1)c1cnc2cc(OC(F)F)ccc2c1
InChIInChI=1S/C18H18F5IN2O3/c19-17(20)29-14-6-1-10-7-11(9-25-15(10)8-14)16(27)26-13-4-2-12(3-5-13)24(28)18(21,22)23/h1,6-9,12-13,17,28H,2-5H2,(H,26,27)
InChIKeyQJHXRTKQJAJAHZ-UHFFFAOYSA-N
XLogP4.81
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.25
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(difluoromethoxy)-N-[4-(2-hydroxypropoxy)cyclohexyl]quinoline-3-carboxamide
CID 129247348
7-(difluoromethoxy)-N-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]quinoline-3-carboxamide
CID 129276278
7-(difluoromethoxy)-N-[3-(2-hydroxypropan-2-yl)cyclobutyl]quinoline-3-carboxamide;molecular hydrogen
CID 158911555
7-(difluoromethoxy)-N-[4-(2-hydroxypropoxy)cyclohexyl]quinoline-3-carboxamide;molecular hydrogen
CID 157197541
7-(difluoromethoxy)-N-[1-(N-hydrazinyl-N-methylcarbamimidoyl)piperidin-4-yl]quinoline-3-carboxamide;molecular hydrogen
CID 145333175
N-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-7-methoxyquinoline-3-carboxamide
CID 129247320
7-fluoro-N-(4-methylcyclohexyl)quinoline-3-carboxamide
CID 22136439
N-[4-(2,2-difluoroethylamino)cyclohexyl]-7-(difluoromethoxy)-6-fluoroquinoline-3-carboxamide
CID 129247875
4-[[6-chloro-7-(difluoromethoxy)quinoline-3-carbonyl]amino]-N,N-dimethylcyclohexan-1-amine oxide
CID 129247358
N-[4-[[(2S)-1,1-difluoropropan-2-yl]amino]cyclohexyl]quinoline-3-carboxamide
CID 150149024
7-(dimethylamino)-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
CID 129247376
6-chloro-7-(difluoromethoxy)-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]quinoline-3-carboxamide
CID 129247820

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide?
The IUPAC name of 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide (CID 163900375) is 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide.
What is the SMILES notation for 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide?
The canonical SMILES for 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide is O=C(NC1CCC(I(O)C(F)(F)F)CC1)c1cnc2cc(OC(F)F)ccc2c1.
What is the InChIKey of 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide?
The InChIKey is QJHXRTKQJAJAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5IN2O3/c19-17(20)29-14-6-1-10-7-11(9-25-15(10)8-14)16(27)26-13-4-2-12(3-5-13)24(28)18(21,22)23/h1,6-9,12-13,17,28H,2-5H2,(H,26,27).
What are the key properties of 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide?
7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide has a molecular weight of 532.25 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethoxy)-N-[4-[hydroxy(trifluoromethyl)-λ3-iodanyl]cyclohexyl]quinoline-3-carboxamide is sourced from PubChem (CID 163900375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).