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

C26H22Cl2FN7O4 — CID 162758118

IUPAC4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
SMILESNC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F
InChIInChI=1S/C26H22Cl2FN7O4/c27-17-6-9-21(34-13-24(28)32-33-34)22(11-17)35-14-40-36(15-39-35)23(10-16-4-2-1-3-5-16)26(38)31-18-7-8-19(25(30)37)20(29)12-18/h1-9,11-13,23H,10,14-15H2,(H2,30,37)(H,31,38)/t23-/m1/s1
InChIKeyGXPCFJDHRGDCHA-HSZRJFAPSA-N
MW586.41 g/mol
LogP3.96
Rot. Bonds8

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

4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide (PubChem CID 162758118) has the molecular formula C26H22Cl2FN7O4 and a molecular weight of 586.41 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
PubChem CID162758118
Molecular FormulaC26H22Cl2FN7O4
Molecular Weight586.41 g/mol
Exact Mass585.11
IUPAC Name4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
SMILESNC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F
InChIInChI=1S/C26H22Cl2FN7O4/c27-17-6-9-21(34-13-24(28)32-33-34)22(11-17)35-14-40-36(15-39-35)23(10-16-4-2-1-3-5-16)26(38)31-18-7-8-19(25(30)37)20(29)12-18/h1-9,11-13,23H,10,14-15H2,(H2,30,37)(H,31,38)/t23-/m1/s1
InChIKeyGXPCFJDHRGDCHA-HSZRJFAPSA-N
XLogP3.96
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-oxo-1-pyridinyl]butanoyl]amino]-2-fluorobenzamide
CID 172456305
(s)-4-(2-(4-(5-chloro-2-(4-chloro-1h-1,2,3-triazol-1-yl)phenyl)-5-methoxy-2-oxopyridin-1(2h)-yl)butanamido)-2-fluoro-N-methoxybenzamide
CID 172433012
4-[[2-[5-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluorobenzamide
CID 162758063
4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
CID 162758067
4-[[(2S)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
CID 162758082
4-[[2-[5-[5-Chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
CID 162758108
N-(4-acetyl-3-fluorophenyl)-2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanamide
CID 162758132
4-[[2-[5-[5-Chloro-2-(tetrazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide
CID 162758162
4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide
CID 162758195
4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
CID 162758228
4-[[(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]butanoyl]amino]-2-fluorobenzamide
CID 168869200
4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-(4-fluorophenyl)propanoyl]amino]-2-fluoro-N-methylbenzamide
CID 169323928

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
The IUPAC name of 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide (CID 162758118) is 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide.
What is the SMILES notation for 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
The canonical SMILES for 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide is NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2CON(c3cc(Cl)ccc3-n3cc(Cl)nn3)CO2)cc1F.
What is the InChIKey of 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
The InChIKey is GXPCFJDHRGDCHA-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H22Cl2FN7O4/c27-17-6-9-21(34-13-24(28)32-33-34)22(11-17)35-14-40-36(15-39-35)23(10-16-4-2-1-3-5-16)26(38)31-18-7-8-19(25(30)37)20(29)12-18/h1-9,11-13,23H,10,14-15H2,(H2,30,37)(H,31,38)/t23-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide?
4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide has a molecular weight of 586.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 162758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).