7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile

C34H34Cl2F3N5O2 — CID 155040134

IUPAC7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CCCC3C(C)C)c3cc(-c4cc(C(F)(F)F)cc(Cl)c4N)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C34H34Cl2F3N5O2/c1-5-30(45)42-10-11-43(19(4)17-42)32-24-14-26(35)22(23-12-20(34(37,38)39)13-27(36)31(23)41)15-29(24)44(33(46)25(32)16-40)28-9-7-6-8-21(28)18(2)3/h5,7,9,12-15,18-19,21,28H,1,6,8,10-11,17,41H2,2-4H3/t19-,21?,28?/m0/s1
InChIKeyZWCGHKUFMMLKNI-SSBCPRNVSA-N
MW672.58 g/mol
LogP7.83
Rot. Bonds5

About 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile

7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile (PubChem CID 155040134) has the molecular formula C34H34Cl2F3N5O2 and a molecular weight of 672.58 g/mol. Its IUPAC name is 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile
PubChem CID155040134
Molecular FormulaC34H34Cl2F3N5O2
Molecular Weight672.58 g/mol
Exact Mass671.20
IUPAC Name7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CCCC3C(C)C)c3cc(-c4cc(C(F)(F)F)cc(Cl)c4N)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C34H34Cl2F3N5O2/c1-5-30(45)42-10-11-43(19(4)17-42)32-24-14-26(35)22(23-12-20(34(37,38)39)13-27(36)31(23)41)15-29(24)44(33(46)25(32)16-40)28-9-7-6-8-21(28)18(2)3/h5,7,9,12-15,18-19,21,28H,1,6,8,10-11,17,41H2,2-4H3/t19-,21?,28?/m0/s1
InChIKeyZWCGHKUFMMLKNI-SSBCPRNVSA-N
XLogP7.83
TPSA95.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
CID 166879608
6-chloro-7-(5-fluoro-2-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohexa-2,4-dien-1-yl)quinoline-3-carbonitrile
CID 166879604
7-(4-amino-2-fluorophenyl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016954
6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(2,4,5-trimethylphenyl)quinoline-3-carbonitrile
CID 167016505
6-chloro-7-(2,4-dichlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016393
7-(1-benzofuran-3-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 167016375
6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)quinoline-3-carbonitrile
CID 155040415
6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(2-propan-2-ylphenyl)-7-(1H-pyrazol-4-yl)quinoline-3-carbonitrile
CID 167016867
6-chloro-7-(3-chloro-2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 167016815
7-chloro-6-(2,4-difluorophenyl)-10-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carbonitrile
CID 156520421
7-(3-amino-2-fluorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163491193
7-(2-amino-4-chlorophenyl)-6-chloro-3-isocyano-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinolin-2-one
CID 163547412

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile (CID 155040134) is 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(C3C=CCCC3C(C)C)c3cc(-c4cc(C(F)(F)F)cc(Cl)c4N)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile?
The InChIKey is ZWCGHKUFMMLKNI-SSBCPRNVSA-N. The full InChI is InChI=1S/C34H34Cl2F3N5O2/c1-5-30(45)42-10-11-43(19(4)17-42)32-24-14-26(35)22(23-12-20(34(37,38)39)13-27(36)31(23)41)15-29(24)44(33(46)25(32)16-40)28-9-7-6-8-21(28)18(2)3/h5,7,9,12-15,18-19,21,28H,1,6,8,10-11,17,41H2,2-4H3/t19-,21?,28?/m0/s1.
What are the key properties of 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile?
7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile has a molecular weight of 672.58 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1-(6-propan-2-ylcyclohex-2-en-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 155040134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).