N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H17ClF3N5O2 — CID 145434997

IUPACN-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C18H17ClF3N5O2/c1-25-8-18(21,22)9-27-15(16(25)28)11-7-26(5-4-14(11)24-27)17(29)23-10-2-3-13(20)12(19)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,23,29)
InChIKeyWSZVYOPIQIQKML-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.99
Rot. Bonds1

About N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 145434997) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID145434997
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIInChI=1S/C18H17ClF3N5O2/c1-25-8-18(21,22)9-27-15(16(25)28)11-7-26(5-4-14(11)24-27)17(29)23-10-2-3-13(20)12(19)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,23,29)
InChIKeyWSZVYOPIQIQKML-UHFFFAOYSA-N
XLogP2.99
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 145434997) is N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is WSZVYOPIQIQKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-25-8-18(21,22)9-27-15(16(25)28)11-7-26(5-4-14(11)24-27)17(29)23-10-2-3-13(20)12(19)6-10/h2-3,6H,4-5,7-9H2,1H3,(H,23,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 145434997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).