tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate

C20H24ClF2N5O4 — CID 162572946

IUPACtert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)OC1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C20H24ClF2N5O4/c1-20(2,3)32-19(30)27-14(9-24-18(29)31-12-5-6-12)11-4-7-13(21)15(8-11)28-17(16(22)23)25-10-26-28/h4,7-8,10,12,14,16H,5-6,9H2,1-3H3,(H,24,29)(H,27,30)
InChIKeySRKPXPMFINPIIT-UHFFFAOYSA-N
MW471.89 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate

tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate (PubChem CID 162572946) has the molecular formula C20H24ClF2N5O4 and a molecular weight of 471.89 g/mol. Its IUPAC name is tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate
PubChem CID162572946
Molecular FormulaC20H24ClF2N5O4
Molecular Weight471.89 g/mol
Exact Mass471.15
IUPAC Nametert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)OC1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C20H24ClF2N5O4/c1-20(2,3)32-19(30)27-14(9-24-18(29)31-12-5-6-12)11-4-7-13(21)15(8-11)28-17(16(22)23)25-10-26-28/h4,7-8,10,12,14,16H,5-6,9H2,1-3H3,(H,24,29)(H,27,30)
InChIKeySRKPXPMFINPIIT-UHFFFAOYSA-N
XLogP4.31
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
CID 139304802
[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate
CID 175024639
tert-butyl N-[(1S)-2-aminooxy-1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl]carbamate
CID 139305617
methyl N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
CID 155903575
tert-butyl N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate
CID 111706437
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-cyclobutylcarbamate
CID 138552211
tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate
CID 166058461
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 125498304
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(2,3-difluorocyclopropyl)carbamate
CID 139305666
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate (CID 162572946) is tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate is CC(C)(C)OC(=O)NC(CNC(=O)OC1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate?
The InChIKey is SRKPXPMFINPIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5O4/c1-20(2,3)32-19(30)27-14(9-24-18(29)31-12-5-6-12)11-4-7-13(21)15(8-11)28-17(16(22)23)25-10-26-28/h4,7-8,10,12,14,16H,5-6,9H2,1-3H3,(H,24,29)(H,27,30).
What are the key properties of tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate?
tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate has a molecular weight of 471.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate is sourced from PubChem (CID 162572946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).