N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H17ClF5N5O2 — CID 171577940

IUPACN-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1ncccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1CCN3C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C30H17ClF5N5O2/c31-22-4-3-16(32)11-21(22)26-25-23(39-28(42)14-8-15(30(34,35)36)10-17(33)9-14)12-20(18-2-1-6-38-24(18)13-37)19-5-7-41(27(19)25)29(43)40-26/h1-4,6,8-12,26H,5,7H2,(H,39,42)(H,40,43)
InChIKeyWJBZIDPDBKBQAG-UHFFFAOYSA-N
MW609.94 g/mol
LogP7.00
Rot. Bonds4

About N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577940) has the molecular formula C30H17ClF5N5O2 and a molecular weight of 609.94 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID171577940
Molecular FormulaC30H17ClF5N5O2
Molecular Weight609.94 g/mol
Exact Mass609.10
IUPAC NameN-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESN#Cc1ncccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1CCN3C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C30H17ClF5N5O2/c31-22-4-3-16(32)11-21(22)26-25-23(39-28(42)14-8-15(30(34,35)36)10-17(33)9-14)12-20(18-2-1-6-38-24(18)13-37)19-5-7-41(27(19)25)29(43)40-26/h1-4,6,8-12,26H,5,7H2,(H,39,42)(H,40,43)
InChIKeyWJBZIDPDBKBQAG-UHFFFAOYSA-N
XLogP7.00
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577940) is N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is N#Cc1ncccc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c3c1CCN3C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is WJBZIDPDBKBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17ClF5N5O2/c31-22-4-3-16(32)11-21(22)26-25-23(39-28(42)14-8-15(30(34,35)36)10-17(33)9-14)12-20(18-2-1-6-38-24(18)13-37)19-5-7-41(27(19)25)29(43)40-26/h1-4,6,8-12,26H,5,7H2,(H,39,42)(H,40,43).
What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 609.94 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloro-5-fluorophenyl)-5-(2-cyano-3-pyridinyl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171577940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).