[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

C32H34ClF3N4O4 — CID 23589131

IUPAC[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)nc2ccc(OC(F)(F)F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C32H34ClF3N4O4/c33-23-5-3-21(4-6-23)29-19-27(26-18-25(44-32(34,35)36)7-8-28(26)37-29)31(42)38-12-9-24(10-13-38)40-11-1-2-22(20-40)30(41)39-14-16-43-17-15-39/h3-8,18-19,22,24H,1-2,9-17,20H2/t22-/m1/s1
InChIKeyCQBJKBCCWPVGQU-JOCHJYFZSA-N
MW631.10 g/mol
LogP5.63
Rot. Bonds5

About [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 23589131) has the molecular formula C32H34ClF3N4O4 and a molecular weight of 631.10 g/mol. Its IUPAC name is [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID23589131
Molecular FormulaC32H34ClF3N4O4
Molecular Weight631.10 g/mol
Exact Mass630.22
IUPAC Name[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)nc2ccc(OC(F)(F)F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C32H34ClF3N4O4/c33-23-5-3-21(4-6-23)29-19-27(26-18-25(44-32(34,35)36)7-8-28(26)37-29)31(42)38-12-9-24(10-13-38)40-11-1-2-22(20-40)30(41)39-14-16-43-17-15-39/h3-8,18-19,22,24H,1-2,9-17,20H2/t22-/m1/s1
InChIKeyCQBJKBCCWPVGQU-JOCHJYFZSA-N
XLogP5.63
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Indomethacin Morpholinylamide
CID 2415
[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate
CID 9825728
11-Chloro-8,9-dimethoxy-5-(3-morpholinopropyl)dibenzo[c,h][1,6]-naphthyridin-6(5H)-one
CID 46866702
Hydroquinidine 4-chlorobenzoate
CID 16212138
(1R,2R,5E,9S,17S)-5-[[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 145974140
(1R)(5-ethylquinuclidin-2-yl)(6-methoxy(4-quinolyl))methyl 4-chlorobenzoate
CID 14165079
Hydroquinine 4-chlorobenzoate
CID 11784547
4,4-difluoro-2-methylene-5-morpholino-5-oxopentyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 168720270
[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate
CID 14165080
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate
CID 10276626
Dihydroquinine p-chlorobenzoate
CID 25191785
(3R,4R)-Benzyl 4-(3-(2-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl)-3-vinylpiperidine-1-carboxylate
CID 70679424

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 23589131) is [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is O=C(c1cc(-c2ccc(Cl)cc2)nc2ccc(OC(F)(F)F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1.
What is the InChIKey of [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is CQBJKBCCWPVGQU-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34ClF3N4O4/c33-23-5-3-21(4-6-23)29-19-27(26-18-25(44-32(34,35)36)7-8-28(26)37-29)31(42)38-12-9-24(10-13-38)40-11-1-2-22(20-40)30(41)39-14-16-43-17-15-39/h3-8,18-19,22,24H,1-2,9-17,20H2/t22-/m1/s1.
What are the key properties of [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
[(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 631.10 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-[2-(4-chlorophenyl)-6-(trifluoromethoxy)quinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23589131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).