2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid

C32H31ClF2N2O5 — CID 118587960

IUPAC2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
SMILESO=C(NCCc1cccc(C(F)(F)C(=O)O)c1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H31ClF2N2O5/c33-22-14-12-20(13-15-22)28-27(29(39)36-17-16-19-6-5-7-21(18-19)32(34,35)31(41)42)23-8-1-2-9-24(23)30(40)37(28)25-10-3-4-11-26(25)38/h1-2,5-9,12-15,18,25-28,38H,3-4,10-11,16-17H2,(H,36,39)(H,41,42)/t25-,26-,27+,28-/m0/s1
InChIKeyPJQKAHBMVAYTLG-BPXGVECKSA-N
MW597.06 g/mol
LogP5.46
Rot. Bonds8

About 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid

2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 118587960) has the molecular formula C32H31ClF2N2O5 and a molecular weight of 597.06 g/mol. Its IUPAC name is 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
PubChem CID118587960
Molecular FormulaC32H31ClF2N2O5
Molecular Weight597.06 g/mol
Exact Mass596.19
IUPAC Name2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
SMILESO=C(NCCc1cccc(C(F)(F)C(=O)O)c1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H31ClF2N2O5/c33-22-14-12-20(13-15-22)28-27(29(39)36-17-16-19-6-5-7-21(18-19)32(34,35)31(41)42)23-8-1-2-9-24(23)30(40)37(28)25-10-3-4-11-26(25)38/h1-2,5-9,12-15,18,25-28,38H,3-4,10-11,16-17H2,(H,36,39)(H,41,42)/t25-,26-,27+,28-/m0/s1
InChIKeyPJQKAHBMVAYTLG-BPXGVECKSA-N
XLogP5.46
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.06
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid 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

tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]benzoate
CID 70850085
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 89098232
3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 89030006
3-[(3R,4R)-3-(4-chlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 70850070
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588005
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89029942
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478428
(3R,4R)-3-(4-chlorophenyl)-2-cyclopentyl-N-[3-(methylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 70850000

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid (CID 118587960) is 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid is O=C(NCCc1cccc(C(F)(F)C(=O)O)c1)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is PJQKAHBMVAYTLG-BPXGVECKSA-N. The full InChI is InChI=1S/C32H31ClF2N2O5/c33-22-14-12-20(13-15-22)28-27(29(39)36-17-16-19-6-5-7-21(18-19)32(34,35)31(41)42)23-8-1-2-9-24(23)30(40)37(28)25-10-3-4-11-26(25)38/h1-2,5-9,12-15,18,25-28,38H,3-4,10-11,16-17H2,(H,36,39)(H,41,42)/t25-,26-,27+,28-/m0/s1.
What are the key properties of 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid?
2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 597.06 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 118587960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).