cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C38H29F3N4O2 — CID 147555878

IUPACcis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc(C(=O)CCC(F)(F)F)ccc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C38H29F3N4O2/c1-23-16-26(34(46)14-15-38(39,40)41)12-13-30(23)27-17-28-20-35(45-37(47)31-18-29(31)21-42)43-22-32(28)33(19-27)44-36(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,16-17,19-20,22,29,31H,14-15,18H2,1H3,(H,43,45,47)/t29-,31+/m1/s1
InChIKeyFRQXLLODUIOWBI-VEEOACQBSA-N
MW630.67 g/mol
LogP9.00
Rot. Bonds9

About cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 147555878) has the molecular formula C38H29F3N4O2 and a molecular weight of 630.67 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID147555878
Molecular FormulaC38H29F3N4O2
Molecular Weight630.67 g/mol
Exact Mass630.22
IUPAC Namecis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc(C(=O)CCC(F)(F)F)ccc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1
InChIInChI=1S/C38H29F3N4O2/c1-23-16-26(34(46)14-15-38(39,40)41)12-13-30(23)27-17-28-20-35(45-37(47)31-18-29(31)21-42)43-22-32(28)33(19-27)44-36(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,16-17,19-20,22,29,31H,14-15,18H2,1H3,(H,43,45,47)/t29-,31+/m1/s1
InChIKeyFRQXLLODUIOWBI-VEEOACQBSA-N
XLogP9.00
TPSA95.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)benzamide
CID 11510392
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
3-[2-(cyclopropylamino)quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086078
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
5-(2-aminoquinazolin-6-yl)-2-fluoro-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086111
3-(2-anilinoquinazolin-6-yl)-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 16086142

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 147555878) is cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc(C(=O)CCC(F)(F)F)ccc1-c1cc(N=C(c2ccccc2)c2ccccc2)c2cnc(NC(=O)[C@H]3C[C@@H]3C#N)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is FRQXLLODUIOWBI-VEEOACQBSA-N. The full InChI is InChI=1S/C38H29F3N4O2/c1-23-16-26(34(46)14-15-38(39,40)41)12-13-30(23)27-17-28-20-35(45-37(47)31-18-29(31)21-42)43-22-32(28)33(19-27)44-36(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,16-17,19-20,22,29,31H,14-15,18H2,1H3,(H,43,45,47)/t29-,31+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 630.67 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-(benzhydrylideneamino)-6-[2-methyl-4-(4,4,4-trifluorobutanoyl)phenyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 147555878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).