N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide

C43H34Cl3F3N8O2 — CID 155312838

IUPACN-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide
SMILESC/N=C(/C=C(\N)c1cc(Cl)cc(CC(C)/N=C(\C=C(/N)c2ccccc2C(F)(F)F)NC(=O)c2cc3ncccc3cc2Cl)c1)NC(=O)c1cc2ncccc2cc1Cl
InChIInChI=1S/C43H34Cl3F3N8O2/c1-23(13-24-14-27(16-28(44)15-24)35(50)21-39(52-2)56-41(58)30-19-37-25(17-33(30)45)7-5-11-53-37)55-40(22-36(51)29-9-3-4-10-32(29)43(47,48)49)57-42(59)31-20-38-26(18-34(31)46)8-6-12-54-38/h3-12,14-23H,13,50-51H2,1-2H3,(H,52,56,58)(H,55,57,59)/b35-21-,36-22-
InChIKeyANTBKRXNLFMBHR-XEMPJQOTSA-N
MW858.15 g/mol
LogP9.28
Rot. Bonds9

About N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide

N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide (PubChem CID 155312838) has the molecular formula C43H34Cl3F3N8O2 and a molecular weight of 858.15 g/mol. Its IUPAC name is N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide
PubChem CID155312838
Molecular FormulaC43H34Cl3F3N8O2
Molecular Weight858.15 g/mol
Exact Mass856.18
IUPAC NameN-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide
SMILESC/N=C(/C=C(\N)c1cc(Cl)cc(CC(C)/N=C(\C=C(/N)c2ccccc2C(F)(F)F)NC(=O)c2cc3ncccc3cc2Cl)c1)NC(=O)c1cc2ncccc2cc1Cl
InChIInChI=1S/C43H34Cl3F3N8O2/c1-23(13-24-14-27(16-28(44)15-24)35(50)21-39(52-2)56-41(58)30-19-37-25(17-33(30)45)7-5-11-53-37)55-40(22-36(51)29-9-3-4-10-32(29)43(47,48)49)57-42(59)31-20-38-26(18-34(31)46)8-6-12-54-38/h3-12,14-23H,13,50-51H2,1-2H3,(H,52,56,58)(H,55,57,59)/b35-21-,36-22-
InChIKeyANTBKRXNLFMBHR-XEMPJQOTSA-N
XLogP9.28
TPSA160.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.15
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide with MolForge

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Related Compounds

N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
6-Chloro-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 25179904
1-N,4-N-bis[3-[3-[(7-chloroquinolin-4-yl)amino]propylcarbamoyl]-5-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
CID 70694348
1-amino-N-(5-((4-chloro-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)isoquinoline-5-carboxamide
CID 118090821
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-chloro-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 134264537
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 16279651
6-Chloro-N-(naphthalen-2-yl)-2-(pyridin-3-yl)quinoline-4-carboxamide
CID 25179905
US20230312556, Comparative Example 1
CID 163272192
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-2-chloro-N-(pyridin-2-yl)benzamide
CID 134264765
5-[2-[4-[(3-Chloro-4-phenylphenyl)methylamino]butylamino]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066016
5-[3-[3-[(3-Chloro-4-phenylphenyl)methylamino]propanoylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066169
N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide
CID 24831483

Frequently Asked Questions

What is the IUPAC name of N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide?
The IUPAC name of N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide (CID 155312838) is N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide.
What is the SMILES notation for N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide?
The canonical SMILES for N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide is C/N=C(/C=C(\N)c1cc(Cl)cc(CC(C)/N=C(\C=C(/N)c2ccccc2C(F)(F)F)NC(=O)c2cc3ncccc3cc2Cl)c1)NC(=O)c1cc2ncccc2cc1Cl.
What is the InChIKey of N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide?
The InChIKey is ANTBKRXNLFMBHR-XEMPJQOTSA-N. The full InChI is InChI=1S/C43H34Cl3F3N8O2/c1-23(13-24-14-27(16-28(44)15-24)35(50)21-39(52-2)56-41(58)30-19-37-25(17-33(30)45)7-5-11-53-37)55-40(22-36(51)29-9-3-4-10-32(29)43(47,48)49)57-42(59)31-20-38-26(18-34(31)46)8-6-12-54-38/h3-12,14-23H,13,50-51H2,1-2H3,(H,52,56,58)(H,55,57,59)/b35-21-,36-22-.
What are the key properties of N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide?
N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide has a molecular weight of 858.15 g/mol, XLogP of 9.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[1-[3-[(Z)-1-amino-3-[(6-chloroquinoline-7-carbonyl)amino]-3-methyliminoprop-1-enyl]-5-chlorophenyl]propan-2-yl]-C-[(Z)-2-amino-2-[2-(trifluoromethyl)phenyl]ethenyl]carbonimidoyl]-6-chloroquinoline-7-carboxamide is sourced from PubChem (CID 155312838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).