(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one

C54H58F6N4O6 — CID 158855744

IUPAC(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one
SMILESCOC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.COC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/2C27H29F3N2O3/c2*1-34-16-20(13-25(33)19-7-10-26(35-2)32-15-19)17-3-5-18(6-4-17)22-11-12-31-24-9-8-21(14-23(22)24)27(28,29)30/h2*7-12,14-15,17-18,20H,3-6,13,16H2,1-2H3/t2*17?,18?,20-/m10/s1
InChIKeyJAAIZHNONAQIMW-ONXUKSESSA-N
MW973.07 g/mol
LogP12.93
Rot. Bonds16

About (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one

(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one (PubChem CID 158855744) has the molecular formula C54H58F6N4O6 and a molecular weight of 973.07 g/mol. Its IUPAC name is (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one
PubChem CID158855744
Molecular FormulaC54H58F6N4O6
Molecular Weight973.07 g/mol
Exact Mass972.43
IUPAC Name(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one
SMILESCOC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.COC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/2C27H29F3N2O3/c2*1-34-16-20(13-25(33)19-7-10-26(35-2)32-15-19)17-3-5-18(6-4-17)22-11-12-31-24-9-8-21(14-23(22)24)27(28,29)30/h2*7-12,14-15,17-18,20H,3-6,13,16H2,1-2H3/t2*17?,18?,20-/m10/s1
InChIKeyJAAIZHNONAQIMW-ONXUKSESSA-N
XLogP12.93
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.07
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one 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

Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
Cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
CID 66716227
[4-(4-Methoxyphenyl)-8-(trifluoromethyl)quinolin-3-yl](phenyl)methanone
CID 11165686
[4-(3-Methoxyphenyl)-8-(Trifluoromethyl)Quinolin-3-yl](Phenyl)Methanone
CID 11269781
Phenyl-[4-[3-(2-phenylethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 11317973
[4-[3-[[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11353854
Phenyl-[8-(trifluoromethyl)-4-[3-[(2,4,6-trifluorophenyl)methoxy]phenyl]quinolin-3-yl]methanone
CID 11364659
[4-[3-[[4-[[Methyl(prop-2-ynyl)amino]methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11478587
6-(2-methoxypyridin-3-yl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
CID 53464874
[4-{3-[(2-Fluorobenzyl)oxy]phenyl}-8-(trifluoromethyl)quinolin-3-YL](phenyl)methanone
CID 53630756
[4-[3-[(4-Fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66913129
1-[1-[[4-[[3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]methyl]pyrrol-2-yl]ethanone
CID 66913160

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?
The IUPAC name of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one (CID 158855744) is (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one.
What is the SMILES notation for (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?
The canonical SMILES for (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one is COC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.COC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?
The InChIKey is JAAIZHNONAQIMW-ONXUKSESSA-N. The full InChI is InChI=1S/2C27H29F3N2O3/c2*1-34-16-20(13-25(33)19-7-10-26(35-2)32-15-19)17-3-5-18(6-4-17)22-11-12-31-24-9-8-21(14-23(22)24)27(28,29)30/h2*7-12,14-15,17-18,20H,3-6,13,16H2,1-2H3/t2*17?,18?,20-/m10/s1.
What are the key properties of (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one?
(3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one has a molecular weight of 973.07 g/mol, XLogP of 12.93, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one;(3R)-4-methoxy-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one is sourced from PubChem (CID 158855744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).