N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C113H105F3N12O5 — CID 158705068

IUPACN-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cnc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1.O=C(NCCC(c1ccccc1)C1C=CC=CC1)c1nccc2ccccc12.O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)nc1.O=C(NCCC(c1ccccc1)c1ccccc1)c1ccnc2ccccc12.O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1
InChIInChI=1S/C25H22N2O.C25H24N2O.C22H19F3N2O.C21H21N3O.C20H19N3O/c28-25(23-16-17-26-24-14-8-7-13-22(23)24)27-18-15-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20;28-25(24-23-14-8-7-13-21(23)15-17-26-24)27-18-16-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20;23-22(24,25)20-12-11-18(15-27-20)21(28)26-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-16-14-24-20(15-23-16)21(25)22-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18;24-20(19-15-21-13-14-22-19)23-12-11-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,16-17,21H,15,18H2,(H,27,28);1-11,13-15,17,20,22H,12,16,18H2,(H,27,28);1-12,15,19H,13-14H2,(H,26,28);2-11,14-15,19H,12-13H2,1H3,(H,22,25);1-10,13-15,18H,11-12H2,(H,23,24)
InChIKeyIHZYGAUKVVUCDG-UHFFFAOYSA-N
MW1768.16 g/mol
LogP22.68
Rot. Bonds30

About N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 158705068) has the molecular formula C113H105F3N12O5 and a molecular weight of 1768.16 g/mol. Its IUPAC name is N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID158705068
Molecular FormulaC113H105F3N12O5
Molecular Weight1768.16 g/mol
Exact Mass1766.83
IUPAC NameN-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cnc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1.O=C(NCCC(c1ccccc1)C1C=CC=CC1)c1nccc2ccccc12.O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)nc1.O=C(NCCC(c1ccccc1)c1ccccc1)c1ccnc2ccccc12.O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1
InChIInChI=1S/C25H22N2O.C25H24N2O.C22H19F3N2O.C21H21N3O.C20H19N3O/c28-25(23-16-17-26-24-14-8-7-13-22(23)24)27-18-15-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20;28-25(24-23-14-8-7-13-21(23)15-17-26-24)27-18-16-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20;23-22(24,25)20-12-11-18(15-27-20)21(28)26-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-16-14-24-20(15-23-16)21(25)22-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18;24-20(19-15-21-13-14-22-19)23-12-11-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,16-17,21H,15,18H2,(H,27,28);1-11,13-15,17,20,22H,12,16,18H2,(H,27,28);1-12,15,19H,13-14H2,(H,26,28);2-11,14-15,19H,12-13H2,1H3,(H,22,25);1-10,13-15,18H,11-12H2,(H,23,24)
InChIKeyIHZYGAUKVVUCDG-UHFFFAOYSA-N
XLogP22.68
TPSA235.73 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001768.16
LogP ≤ 522.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]quinoline-4-carboxamide
CID 11610189
N-[4-(4-quinolin-3-ylpiperazin-1-yl)butyl]isoquinoline-3-carboxamide
CID 57873513
rac-cis-N-(2-(2-(4-phenylpiperazin-1-yl)cyclohexylcarbamoyl)phenyl)quinoline-3-carboxamide
CID 44428923
N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
CID 44577355
N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
CID 44577361
N-[[(2S)-5,5-difluoro-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70696351
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-2-carboxamide
CID 71462679
4-[4-[4-[2-(4-Methylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035909
4-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxamide
CID 127035981
N-{4-[(3S,5R)-3-Amino-5-methylpiperidin-1-yl]pyridin-3-yl}-7-(2,6-difluorophenyl)-1,5-naphthyridine-2-carboxamide
CID 118646871
US9580418, Example 51
CID 118646883
US9920032, Example 146
CID 126738944

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 158705068) is N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1cnc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1.O=C(NCCC(c1ccccc1)C1C=CC=CC1)c1nccc2ccccc12.O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)nc1.O=C(NCCC(c1ccccc1)c1ccccc1)c1ccnc2ccccc12.O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1.
What is the InChIKey of N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IHZYGAUKVVUCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O.C25H24N2O.C22H19F3N2O.C21H21N3O.C20H19N3O/c28-25(23-16-17-26-24-14-8-7-13-22(23)24)27-18-15-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20;28-25(24-23-14-8-7-13-21(23)15-17-26-24)27-18-16-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20;23-22(24,25)20-12-11-18(15-27-20)21(28)26-14-13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-16-14-24-20(15-23-16)21(25)22-13-12-19(17-8-4-2-5-9-17)18-10-6-3-7-11-18;24-20(19-15-21-13-14-22-19)23-12-11-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,16-17,21H,15,18H2,(H,27,28);1-11,13-15,17,20,22H,12,16,18H2,(H,27,28);1-12,15,19H,13-14H2,(H,26,28);2-11,14-15,19H,12-13H2,1H3,(H,22,25);1-10,13-15,18H,11-12H2,(H,23,24).
What are the key properties of N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 1768.16 g/mol, XLogP of 22.68, 30 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexa-2,4-dien-1-yl-3-phenylpropyl)isoquinoline-1-carboxamide;N-(3,3-diphenylpropyl)-5-methylpyrazine-2-carboxamide;N-(3,3-diphenylpropyl)pyrazine-2-carboxamide;N-(3,3-diphenylpropyl)quinoline-4-carboxamide;N-(3,3-diphenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 158705068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).