N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

C34H36F3N7O2 — CID 15950449

IUPACN-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1N1Cc2cnc3[nH]ccc3c2N(C)C1=O
InChIInChI=1S/C34H36F3N7O2/c1-21-5-6-25(18-29(21)44-20-23-19-39-31-28(7-10-38-31)30(23)41(2)33(44)46)40-32(45)22-15-24(34(35,36)37)17-27(16-22)43-13-8-26(9-14-43)42-11-3-4-12-42/h5-7,10,15-19,26H,3-4,8-9,11-14,20H2,1-2H3,(H,38,39)(H,40,45)
InChIKeyWLKPGKWKOZGXEW-UHFFFAOYSA-N
MW631.70 g/mol
LogP6.78
Rot. Bonds5

About N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide

N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 15950449) has the molecular formula C34H36F3N7O2 and a molecular weight of 631.70 g/mol. Its IUPAC name is N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID15950449
Molecular FormulaC34H36F3N7O2
Molecular Weight631.70 g/mol
Exact Mass631.29
IUPAC NameN-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1N1Cc2cnc3[nH]ccc3c2N(C)C1=O
InChIInChI=1S/C34H36F3N7O2/c1-21-5-6-25(18-29(21)44-20-23-19-39-31-28(7-10-38-31)30(23)41(2)33(44)46)40-32(45)22-15-24(34(35,36)37)17-27(16-22)43-13-8-26(9-14-43)42-11-3-4-12-42/h5-7,10,15-19,26H,3-4,8-9,11-14,20H2,1-2H3,(H,38,39)(H,40,45)
InChIKeyWLKPGKWKOZGXEW-UHFFFAOYSA-N
XLogP6.78
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide (CID 15950449) is N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(N3CCC(N4CCCC4)CC3)cc(C(F)(F)F)c2)cc1N1Cc2cnc3[nH]ccc3c2N(C)C1=O.
What is the InChIKey of N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is WLKPGKWKOZGXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O2/c1-21-5-6-25(18-29(21)44-20-23-19-39-31-28(7-10-38-31)30(23)41(2)33(44)46)40-32(45)22-15-24(34(35,36)37)17-27(16-22)43-13-8-26(9-14-43)42-11-3-4-12-42/h5-7,10,15-19,26H,3-4,8-9,11-14,20H2,1-2H3,(H,38,39)(H,40,45).
What are the key properties of N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide?
N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 631.70 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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)phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15950449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).