ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide

C35H44F3N7O2 — CID 143333763

IUPACethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
SMILESCC.CC.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(N4Cc5cnc6[nH]ccc6c5N(C)C4=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H32F3N7O2.2C2H6/c1-4-39-9-11-40(12-10-39)24-15-22(31(32,33)34)14-23(16-24)37-29(42)20-6-5-19(2)26(13-20)41-18-21-17-36-28-25(7-8-35-28)27(21)38(3)30(41)43;2*1-2/h5-8,13-17H,4,9-12,18H2,1-3H3,(H,35,36)(H,37,42);2*1-2H3
InChIKeyDRLPYZVOYFHNGD-UHFFFAOYSA-N
MW651.78 g/mol
LogP7.91
Rot. Bonds5

About ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide

ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide (PubChem CID 143333763) has the molecular formula C35H44F3N7O2 and a molecular weight of 651.78 g/mol. Its IUPAC name is ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide.

Molecular Properties

Compound Nameethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
PubChem CID143333763
Molecular FormulaC35H44F3N7O2
Molecular Weight651.78 g/mol
Exact Mass651.35
IUPAC Nameethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide
SMILESCC.CC.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(N4Cc5cnc6[nH]ccc6c5N(C)C4=O)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H32F3N7O2.2C2H6/c1-4-39-9-11-40(12-10-39)24-15-22(31(32,33)34)14-23(16-24)37-29(42)20-6-5-19(2)26(13-20)41-18-21-17-36-28-25(7-8-35-28)27(21)38(3)30(41)43;2*1-2/h5-8,13-17H,4,9-12,18H2,1-3H3,(H,35,36)(H,37,42);2*1-2H3
InChIKeyDRLPYZVOYFHNGD-UHFFFAOYSA-N
XLogP7.91
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide with MolForge

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Related Compounds

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CID 11478363
4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
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Nilotinib Hydrochloride Anhydrous
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N-[3-[7-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 137348835
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
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CID 72201774
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N-(3-cyanophenyl)-4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
CID 73331037
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
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4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
The IUPAC name of ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide (CID 143333763) is ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide.
What is the SMILES notation for ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
The canonical SMILES for ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide is CC.CC.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(N4Cc5cnc6[nH]ccc6c5N(C)C4=O)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
The InChIKey is DRLPYZVOYFHNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O2.2C2H6/c1-4-39-9-11-40(12-10-39)24-15-22(31(32,33)34)14-23(16-24)37-29(42)20-6-5-19(2)26(13-20)41-18-21-17-36-28-25(7-8-35-28)27(21)38(3)30(41)43;2*1-2/h5-8,13-17H,4,9-12,18H2,1-3H3,(H,35,36)(H,37,42);2*1-2H3.
What are the key properties of ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide?
ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide has a molecular weight of 651.78 g/mol, XLogP of 7.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-(13-methyl-12-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)benzamide is sourced from PubChem (CID 143333763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).