2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

C40H40F7N3O5S — CID 158628947

IUPAC2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
SMILESO=C(CC1(O)CCC(c2ccnc3ccc(F)cc23)CC1)Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(O)CC1(O)CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H22F6N2O2S.C17H18FNO3/c24-16-1-6-21-20(13-16)19(9-12-30-21)15-7-10-23(33,11-8-15)14-22(32)31-17-2-4-18(5-3-17)34(25,26,27,28)29;18-12-1-2-15-14(9-12)13(5-8-19-15)11-3-6-17(22,7-4-11)10-16(20)21/h1-6,9,12-13,15,33H,7-8,10-11,14H2,(H,31,32);1-2,5,8-9,11,22H,3-4,6-7,10H2,(H,20,21)
InChIKeyHYYHUEGAPYDWCB-UHFFFAOYSA-N
MW807.83 g/mol
LogP10.69
Rot. Bonds8

About 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide

2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (PubChem CID 158628947) has the molecular formula C40H40F7N3O5S and a molecular weight of 807.83 g/mol. Its IUPAC name is 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
PubChem CID158628947
Molecular FormulaC40H40F7N3O5S
Molecular Weight807.83 g/mol
Exact Mass807.26
IUPAC Name2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
SMILESO=C(CC1(O)CCC(c2ccnc3ccc(F)cc23)CC1)Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(O)CC1(O)CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H22F6N2O2S.C17H18FNO3/c24-16-1-6-21-20(13-16)19(9-12-30-21)15-7-10-23(33,11-8-15)14-22(32)31-17-2-4-18(5-3-17)34(25,26,27,28)29;18-12-1-2-15-14(9-12)13(5-8-19-15)11-3-6-17(22,7-4-11)10-16(20)21/h1-6,9,12-13,15,33H,7-8,10-11,14H2,(H,31,32);1-2,5,8-9,11,22H,3-4,6-7,10H2,(H,20,21)
InChIKeyHYYHUEGAPYDWCB-UHFFFAOYSA-N
XLogP10.69
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.83
LogP ≤ 510.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 155221367
N-(4-fluorophenyl)-1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]cyclobutane-1-carboxamide
CID 139408558
(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 146266914
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284
(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 138577029
N-(4-fluorophenyl)-7-(6-fluoroquinolin-4-yl)-1-oxaspiro[3.5]nonane-3-carboxamide
CID 147374433
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-2-methylpropanoic acid
CID 121318207
N-(6-ethynyl-3-pyridinyl)-2-[5-(6-fluoroquinolin-4-yl)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]acetamide
CID 155016531
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide
CID 139408582
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The IUPAC name of 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide (CID 158628947) is 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is O=C(CC1(O)CCC(c2ccnc3ccc(F)cc23)CC1)Nc1ccc(S(F)(F)(F)(F)F)cc1.O=C(O)CC1(O)CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
The InChIKey is HYYHUEGAPYDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O2S.C17H18FNO3/c24-16-1-6-21-20(13-16)19(9-12-30-21)15-7-10-23(33,11-8-15)14-22(32)31-17-2-4-18(5-3-17)34(25,26,27,28)29;18-12-1-2-15-14(9-12)13(5-8-19-15)11-3-6-17(22,7-4-11)10-16(20)21/h1-6,9,12-13,15,33H,7-8,10-11,14H2,(H,31,32);1-2,5,8-9,11,22H,3-4,6-7,10H2,(H,20,21).
What are the key properties of 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide?
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide has a molecular weight of 807.83 g/mol, XLogP of 10.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide is sourced from PubChem (CID 158628947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).