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

C38H34Cl2F4N8O5 — CID 138732753

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

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate (PubChem CID 138732753) has the molecular formula C38H34Cl2F4N8O5 and a molecular weight of 829.64 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate
• PubChem CID: 138732753
• Molecular Formula: C38H34Cl2F4N8O5
• Molecular Weight: 829.64 g/mol
• Exact Mass: 828.20
• IUPAC Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)OCc2ccccc2)N([C@H](COC(=O)Cl)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: 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)/t29-,38-/m1/s1
• InChIKey: YQZAMUIAOOEMJD-XZJHWRHTSA-N
• XLogP: 8.99
• TPSA: 145.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.64
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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 [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate (CID 138732753) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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 [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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 [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)OCc2ccccc2)N([C@H](COC(=O)Cl)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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-XZJHWRHTSA-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)/t29-,38-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate?

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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 [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(4R)-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 138732753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).