N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide

C21H20F2N4O2 — CID 4903518

IUPACN-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)C1CCC(Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C21H20F2N4O2/c22-17-10-9-15(11-18(17)23)24-20(28)14-7-5-13(6-8-14)12-27-21(29)16-3-1-2-4-19(16)25-26-27/h1-4,9-11,13-14H,5-8,12H2,(H,24,28)
InChIKeyQHVPEUCGDRKVNQ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.51
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide

N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 4903518) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID4903518
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC NameN-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)C1CCC(Cn2nnc3ccccc3c2=O)CC1
InChIInChI=1S/C21H20F2N4O2/c22-17-10-9-15(11-18(17)23)24-20(28)14-7-5-13(6-8-14)12-27-21(29)16-3-1-2-4-19(16)25-26-27/h1-4,9-11,13-14H,5-8,12H2,(H,24,28)
InChIKeyQHVPEUCGDRKVNQ-UHFFFAOYSA-N
XLogP3.51
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide (CID 4903518) is N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide is O=C(Nc1ccc(F)c(F)c1)C1CCC(Cn2nnc3ccccc3c2=O)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is QHVPEUCGDRKVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-17-10-9-15(11-18(17)23)24-20(28)14-7-5-13(6-8-14)12-27-21(29)16-3-1-2-4-19(16)25-26-27/h1-4,9-11,13-14H,5-8,12H2,(H,24,28).
What are the key properties of N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4903518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).