N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide

C34H27F3N2O4S2 — CID 58264077

IUPACN-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)C6CCSS6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C34H27F3N2O4S2/c1-19-15-27-24(18-31(19)42-2)30(11-13-38-27)43-29-8-4-5-21-22(6-3-7-23(21)29)28(40)17-20-9-10-26(25(16-20)34(35,36)37)39-33(41)32-12-14-44-45-32/h3-11,13,15-16,18,32H,12,14,17H2,1-2H3,(H,39,41)
InChIKeyPHWCSYYKZHPRHP-UHFFFAOYSA-N
MW648.73 g/mol
LogP9.03
Rot. Bonds8

About N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide

N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide (PubChem CID 58264077) has the molecular formula C34H27F3N2O4S2 and a molecular weight of 648.73 g/mol. Its IUPAC name is N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide
PubChem CID58264077
Molecular FormulaC34H27F3N2O4S2
Molecular Weight648.73 g/mol
Exact Mass648.14
IUPAC NameN-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)C6CCSS6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C34H27F3N2O4S2/c1-19-15-27-24(18-31(19)42-2)30(11-13-38-27)43-29-8-4-5-21-22(6-3-7-23(21)29)28(40)17-20-9-10-26(25(16-20)34(35,36)37)39-33(41)32-12-14-44-45-32/h3-11,13,15-16,18,32H,12,14,17H2,1-2H3,(H,39,41)
InChIKeyPHWCSYYKZHPRHP-UHFFFAOYSA-N
XLogP9.03
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11156617
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11466492
3-[(E)-2-(4-methoxyquinolin-3-yl)ethenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 168277109
1-N-[4-(7-carbamoyl-6-methoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350252
Methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]-cyclopropanecarbonyl]-amino]phenoxy]-6-methylquinoline-7-carboxylate
CID 139350429
1-N-[4-(7-carbamoyl-6-methylquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350456
1-N'-(4-fluorophenyl)-1-N-[4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350622
3-[(Z)-2-(4-methoxyquinolin-3-yl)ethenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 168287264
N-[4-(8-aminoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 53330112
N-[4-(8-acetamidoquinolin-4-yl)oxy-2-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 53330113
ethyl (4S)-2,2-difluoro-4-(4-methoxyphenyl)-4-[8-(naphthalene-2-carbonylamino)quinolin-5-yl]butanoate
CID 168352286
7-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 11249371

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
The IUPAC name of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide (CID 58264077) is N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide.
What is the SMILES notation for N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
The canonical SMILES for N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(NC(=O)C6CCSS6)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
The InChIKey is PHWCSYYKZHPRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N2O4S2/c1-19-15-27-24(18-31(19)42-2)30(11-13-38-27)43-29-8-4-5-21-22(6-3-7-23(21)29)28(40)17-20-9-10-26(25(16-20)34(35,36)37)39-33(41)32-12-14-44-45-32/h3-11,13,15-16,18,32H,12,14,17H2,1-2H3,(H,39,41).
What are the key properties of N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide?
N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 9.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]dithiolane-3-carboxamide is sourced from PubChem (CID 58264077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).