[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate

C38H34Cl2F4N8O5 — CID 138732755

IUPAC[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate
SMILESCC(C)(C)CC1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)OCc2ccccc2)N(C(COC(=O)Cl)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C38H34Cl2F4N8O5/c1-37(2,3)20-38(26-12-9-23(10-13-26)25-16-46-50(17-25)34(43)44)32(53)51(35(49-38)48-36(55)57-18-22-7-5-4-6-8-22)29(19-56-33(40)54)24-11-14-27(39)28(15-24)52-31(30(41)42)45-21-47-52/h4-17,21,29-30,34H,18-20H2,1-3H3,(H,48,49,55)
InChIKeyYQZAMUIAOOEMJD-UHFFFAOYSA-N
MW829.64 g/mol
LogP8.99
Rot. Bonds12

About [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate

[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate (PubChem CID 138732755) has the molecular formula C38H34Cl2F4N8O5 and a molecular weight of 829.64 g/mol. Its IUPAC name is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate.

Molecular Properties

Compound Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate
PubChem CID138732755
Molecular FormulaC38H34Cl2F4N8O5
Molecular Weight829.64 g/mol
Exact Mass828.20
IUPAC Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate
SMILESCC(C)(C)CC1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)OCc2ccccc2)N(C(COC(=O)Cl)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C38H34Cl2F4N8O5/c1-37(2,3)20-38(26-12-9-23(10-13-26)25-16-46-50(17-25)34(43)44)32(53)51(35(49-38)48-36(55)57-18-22-7-5-4-6-8-22)29(19-56-33(40)54)24-11-14-27(39)28(15-24)52-31(30(41)42)45-21-47-52/h4-17,21,29-30,34H,18-20H2,1-3H3,(H,48,49,55)
InChIKeyYQZAMUIAOOEMJD-UHFFFAOYSA-N
XLogP8.99
TPSA145.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.64
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate?
The IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate (CID 138732755) is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate.
What is the SMILES notation for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate?
The canonical SMILES for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate is CC(C)(C)CC1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)OCc2ccccc2)N(C(COC(=O)Cl)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate?
The InChIKey is YQZAMUIAOOEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Cl2F4N8O5/c1-37(2,3)20-38(26-12-9-23(10-13-26)25-16-46-50(17-25)34(43)44)32(53)51(35(49-38)48-36(55)57-18-22-7-5-4-6-8-22)29(19-56-33(40)54)24-11-14-27(39)28(15-24)52-31(30(41)42)45-21-47-52/h4-17,21,29-30,34H,18-20H2,1-3H3,(H,48,49,55).
What are the key properties of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate?
[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate has a molecular weight of 829.64 g/mol, XLogP of 8.99, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate is sourced from PubChem (CID 138732755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).