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

C54H58F6N4O4 — CID 159109826

IUPAC(3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.CC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/2C27H29F3N2O2/c2*1-3-17(14-25(33)20-8-11-26(34-2)32-16-20)18-4-6-19(7-5-18)22-12-13-31-24-10-9-21(15-23(22)24)27(28,29)30/h2*8-13,15-19H,3-7,14H2,1-2H3/t2*17-,18?,19?/m10/s1
InChIKeyKEIRPSUSAGYDEK-ZHMYXBHLSA-N
MW941.07 g/mol
LogP14.46
Rot. Bonds14

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

(3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one (PubChem CID 159109826) has the molecular formula C54H58F6N4O4 and a molecular weight of 941.07 g/mol. Its IUPAC name is (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one.

Molecular Properties

Compound Name(3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one
PubChem CID159109826
Molecular FormulaC54H58F6N4O4
Molecular Weight941.07 g/mol
Exact Mass940.44
IUPAC Name(3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.CC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/2C27H29F3N2O2/c2*1-3-17(14-25(33)20-8-11-26(34-2)32-16-20)18-4-6-19(7-5-18)22-12-13-31-24-10-9-21(15-23(22)24)27(28,29)30/h2*8-13,15-19H,3-7,14H2,1-2H3/t2*17-,18?,19?/m10/s1
InChIKeyKEIRPSUSAGYDEK-ZHMYXBHLSA-N
XLogP14.46
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.07
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
6-(6-Methoxy-3-pyridinyl)-4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]quinoline-3-carboxamide;hydrochloride
CID 127035794
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
[4-[3-[[4-[(4-Methylpiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 11353854
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-[[4-[(Dimethylamino)methyl]phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66913270
Phenyl-[4-[3-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]methanone
CID 66913450
[4-{3-[(4-Methylbenzyl)Oxy]Phenyl}-8-(Trifluoromethyl)Quinolin-3-yl](Phenyl)-Methanone
CID 66913721
[4-{3-[(4-Isopropylbenzyl)Oxy]Phenyl}-8-(Trifluoromethyl)Quinolin-3-yl](Phenyl)-Methanone
CID 66913754
Methyl 2-[4-({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenoxy}Methyl)Phenyl]-3-[4-(2-Methoxy-2-Oxoethyl)Phenyl]Propanoate
CID 66913791

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one?
The IUPAC name of (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one (CID 159109826) is (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one.
What is the SMILES notation for (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one?
The canonical SMILES for (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one is CC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.CC[C@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one?
The InChIKey is KEIRPSUSAGYDEK-ZHMYXBHLSA-N. The full InChI is InChI=1S/2C27H29F3N2O2/c2*1-3-17(14-25(33)20-8-11-26(34-2)32-16-20)18-4-6-19(7-5-18)22-12-13-31-24-10-9-21(15-23(22)24)27(28,29)30/h2*8-13,15-19H,3-7,14H2,1-2H3/t2*17-,18?,19?/m10/s1.
What are the key properties of (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one?
(3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one has a molecular weight of 941.07 g/mol, XLogP of 14.46, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one;(3R)-1-(6-methoxy-3-pyridinyl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]pentan-1-one is sourced from PubChem (CID 159109826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).