N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C31H20ClF5N4O4 — CID 170750411

IUPACN-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN2C(=O)c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cn4ccnc34)C2(O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C31H20ClF5N4O4/c1-45-21-5-2-16(3-6-21)14-41-29(43)25-26(30(41,44)22-13-19(33)4-7-23(22)32)24(15-40-9-8-38-27(25)40)39-28(42)17-10-18(31(35,36)37)12-20(34)11-17/h2-13,15,44H,14H2,1H3,(H,39,42)
InChIKeyKPKBTRVGSNMNAJ-UHFFFAOYSA-N
MW642.97 g/mol
LogP6.39
Rot. Bonds6

About N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750411) has the molecular formula C31H20ClF5N4O4 and a molecular weight of 642.97 g/mol. Its IUPAC name is N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170750411
Molecular FormulaC31H20ClF5N4O4
Molecular Weight642.97 g/mol
Exact Mass642.11
IUPAC NameN-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN2C(=O)c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cn4ccnc34)C2(O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C31H20ClF5N4O4/c1-45-21-5-2-16(3-6-21)14-41-29(43)25-26(30(41,44)22-13-19(33)4-7-23(22)32)24(15-40-9-8-38-27(25)40)39-28(42)17-10-18(31(35,36)37)12-20(34)11-17/h2-13,15,44H,14H2,1H3,(H,39,42)
InChIKeyKPKBTRVGSNMNAJ-UHFFFAOYSA-N
XLogP6.39
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.97
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750411) is N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1ccc(CN2C(=O)c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cn4ccnc34)C2(O)c2cc(F)ccc2Cl)cc1.
What is the InChIKey of N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KPKBTRVGSNMNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClF5N4O4/c1-45-21-5-2-16(3-6-21)14-41-29(43)25-26(30(41,44)22-13-19(33)4-7-23(22)32)24(15-40-9-8-38-27(25)40)39-28(42)17-10-18(31(35,36)37)12-20(34)11-17/h2-13,15,44H,14H2,1H3,(H,39,42).
What are the key properties of N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 642.97 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-(2-chloro-5-fluorophenyl)-10-hydroxy-11-[(4-methoxyphenyl)methyl]-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).