bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)

C104H108Cl4F4N4O4 — CID 158267565

IUPACbis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)
SMILESCC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/4C26H27ClFNO/c4*1-2-17(15-26(30)20-7-9-21(27)10-8-20)18-3-5-19(6-4-18)23-13-14-29-25-12-11-22(28)16-24(23)25/h4*7-14,16-19H,2-6,15H2,1H3/t4*17-,18?,19?/m1100/s1
InChIKeyGIQFMTLHFGYXJS-PTSFQFJXSA-N
MW1695.84 g/mol
LogP30.40
Rot. Bonds24

About bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)

bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one) (PubChem CID 158267565) has the molecular formula C104H108Cl4F4N4O4 and a molecular weight of 1695.84 g/mol. Its IUPAC name is bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one).

Molecular Properties

Compound Namebis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)
PubChem CID158267565
Molecular FormulaC104H108Cl4F4N4O4
Molecular Weight1695.84 g/mol
Exact Mass1692.71
IUPAC Namebis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)
SMILESCC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/4C26H27ClFNO/c4*1-2-17(15-26(30)20-7-9-21(27)10-8-20)18-3-5-19(6-4-18)23-13-14-29-25-12-11-22(28)16-24(23)25/h4*7-14,16-19H,2-6,15H2,1H3/t4*17-,18?,19?/m1100/s1
InChIKeyGIQFMTLHFGYXJS-PTSFQFJXSA-N
XLogP30.40
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001695.84
LogP ≤ 530.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one) with MolForge

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Related Compounds

[4-[4,7-Bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone
CID 10629888
1-(7-Chloro-2-phenylquinolin-4-yl)-2-phenyl-2-pyridin-2-ylethanone
CID 90680442
N-[2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
CID 53692087
(2R*,4S*)-2-benzyl-1-(4-chlorobenzoyl)-N-(4-quinolylmethyl)-N-trifluoroacetyl-4-piperidinamine
CID 57304532
N-benzyl-4-chloro-N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]benzamide
CID 132109191
1-(4-Chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742923
1-(4-Chlorophenyl)-4-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentane-1,3-dione
CID 141749878
(E)-1-(4-chlorophenyl)-4-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pent-1-en-3-one
CID 141749882
(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one
CID 147263671
(3S)-1-(4-chloroquinolin-7-yl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 147747805
(3S)-3-(5-chloroquinolin-3-yl)-1-quinolin-7-yl-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 148769150
(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 148872616

Frequently Asked Questions

What is the IUPAC name of bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)?
The IUPAC name of bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one) (CID 158267565) is bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one).
What is the SMILES notation for bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)?
The canonical SMILES for bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one) is CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.CC[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)?
The InChIKey is GIQFMTLHFGYXJS-PTSFQFJXSA-N. The full InChI is InChI=1S/4C26H27ClFNO/c4*1-2-17(15-26(30)20-7-9-21(27)10-8-20)18-3-5-19(6-4-18)23-13-14-29-25-12-11-22(28)16-24(23)25/h4*7-14,16-19H,2-6,15H2,1H3/t4*17-,18?,19?/m1100/s1.
What are the key properties of bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one)?
bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one) has a molecular weight of 1695.84 g/mol, XLogP of 30.40, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one);bis((3R)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]pentan-1-one) is sourced from PubChem (CID 158267565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).