[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate

C17H19ClF2N4O4 — CID 138552494

IUPAC[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate
SMILESCC(C)(C)OC(=O)NC(COC=O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C17H19ClF2N4O4/c1-17(2,3)28-16(26)23-12(7-27-9-25)10-4-5-11(18)13(6-10)24-15(14(19)20)21-8-22-24/h4-6,8-9,12,14H,7H2,1-3H3,(H,23,26)
InChIKeySFKPUJNJMQNFPN-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.60
Rot. Bonds7

About [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate

[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate (PubChem CID 138552494) has the molecular formula C17H19ClF2N4O4 and a molecular weight of 416.81 g/mol. Its IUPAC name is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate.

Molecular Properties

Compound Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate
PubChem CID138552494
Molecular FormulaC17H19ClF2N4O4
Molecular Weight416.81 g/mol
Exact Mass416.11
IUPAC Name[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate
SMILESCC(C)(C)OC(=O)NC(COC=O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C17H19ClF2N4O4/c1-17(2,3)28-16(26)23-12(7-27-9-25)10-4-5-11(18)13(6-10)24-15(14(19)20)21-8-22-24/h4-6,8-9,12,14H,7H2,1-3H3,(H,23,26)
InChIKeySFKPUJNJMQNFPN-UHFFFAOYSA-N
XLogP3.60
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 138544880
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 138544881
[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544943
[1-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]carbamic acid
CID 138544946
(4S)-4-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544955
4-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 138544956
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544960
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethanol
CID 138544962
(2S)-2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
CID 138545099
2-Amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-5-fluorophenyl]ethanol
CID 138545101
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 138545146
[2-[4-Chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 138545147

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate?
The IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate (CID 138552494) is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate.
What is the SMILES notation for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate?
The canonical SMILES for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate is CC(C)(C)OC(=O)NC(COC=O)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate?
The InChIKey is SFKPUJNJMQNFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O4/c1-17(2,3)28-16(26)23-12(7-27-9-25)10-4-5-11(18)13(6-10)24-15(14(19)20)21-8-22-24/h4-6,8-9,12,14H,7H2,1-3H3,(H,23,26).
What are the key properties of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate?
[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate has a molecular weight of 416.81 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] formate is sourced from PubChem (CID 138552494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).