4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide

C25H22ClFN8O4 — CID 162758162

IUPAC4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
SMILESNC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cnnn3)CO2)cc1F
InChIInChI=1S/C25H22ClFN8O4/c26-17-6-9-21(33-13-29-31-32-33)22(11-17)34-14-39-35(15-38-34)23(10-16-4-2-1-3-5-16)25(37)30-18-7-8-19(24(28)36)20(27)12-18/h1-9,11-13,23H,10,14-15H2,(H2,28,36)(H,30,37)
InChIKeyLCVOUNAOBOXXNR-UHFFFAOYSA-N
MW552.95 g/mol
LogP2.70
Rot. Bonds8

About 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide

4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide (PubChem CID 162758162) has the molecular formula C25H22ClFN8O4 and a molecular weight of 552.95 g/mol. Its IUPAC name is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
PubChem CID162758162
Molecular FormulaC25H22ClFN8O4
Molecular Weight552.95 g/mol
Exact Mass552.14
IUPAC Name4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
SMILESNC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cnnn3)CO2)cc1F
InChIInChI=1S/C25H22ClFN8O4/c26-17-6-9-21(33-13-29-31-32-33)22(11-17)34-14-39-35(15-38-34)23(10-16-4-2-1-3-5-16)25(37)30-18-7-8-19(24(28)36)20(27)12-18/h1-9,11-13,23H,10,14-15H2,(H2,28,36)(H,30,37)
InChIKeyLCVOUNAOBOXXNR-UHFFFAOYSA-N
XLogP2.70
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.95
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide (CID 162758162) is 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide is NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cnnn3)CO2)cc1F.
What is the InChIKey of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
The InChIKey is LCVOUNAOBOXXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O4/c26-17-6-9-21(33-13-29-31-32-33)22(11-17)34-14-39-35(15-38-34)23(10-16-4-2-1-3-5-16)25(37)30-18-7-8-19(24(28)36)20(27)12-18/h1-9,11-13,23H,10,14-15H2,(H2,28,36)(H,30,37).
What are the key properties of 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide has a molecular weight of 552.95 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 162758162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).