[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate

C16H16ClF2N5O3 — CID 175024639

IUPAC[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate
SMILESNC(=O)OC(CNC(=O)C1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H16ClF2N5O3/c17-10-4-3-9(5-11(10)24-14(13(18)19)22-7-23-24)12(27-16(20)26)6-21-15(25)8-1-2-8/h3-5,7-8,12-13H,1-2,6H2,(H2,20,26)(H,21,25)
InChIKeyOBUDKFOATJMZBK-UHFFFAOYSA-N
MW399.79 g/mol
LogP2.52
Rot. Bonds7

About [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate

[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate (PubChem CID 175024639) has the molecular formula C16H16ClF2N5O3 and a molecular weight of 399.79 g/mol. Its IUPAC name is [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate.

Molecular Properties

Compound Name[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate
PubChem CID175024639
Molecular FormulaC16H16ClF2N5O3
Molecular Weight399.79 g/mol
Exact Mass399.09
IUPAC Name[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate
SMILESNC(=O)OC(CNC(=O)C1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1
InChIInChI=1S/C16H16ClF2N5O3/c17-10-4-3-9(5-11(10)24-14(13(18)19)22-7-23-24)12(27-16(20)26)6-21-15(25)8-1-2-8/h3-5,7-8,12-13H,1-2,6H2,(H2,20,26)(H,21,25)
InChIKeyOBUDKFOATJMZBK-UHFFFAOYSA-N
XLogP2.52
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropyloxycarbonylamino)ethyl]carbamate
CID 162572946
tert-butyl N-[(1S)-2-azido-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]carbamate
CID 139304802
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-(1-cyclopropylpyrazol-4-yl)-3-fluorobenzoyl]-(N'-methylcarbamimidoyl)amino]ethyl] N-[(2S)-1,1,1-trifluoropropan-2-yl]carbamate
CID 155110521
[(1R)-1-(3,4-dichlorophenyl)-2-(tetrazol-2-yl)ethyl] carbamate
CID 11962451
[(1S)-2-azido-1-[4-chloro-3-[3-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] carbamate
CID 155613392
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
carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate
CID 22940933
[(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
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate
CID 138551930
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-tert-butylcarbamate
CID 139305335
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(1-methylcyclopropyl)carbamate
CID 139305239
[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]benzoyl]-[N'-(3,3-dimethylbutyl)carbamimidoyl]amino]ethyl] N-(2,2,2-trifluoroethyl)carbamate
CID 155110342

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate?
The IUPAC name of [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate (CID 175024639) is [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate.
What is the SMILES notation for [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate?
The canonical SMILES for [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate is NC(=O)OC(CNC(=O)C1CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1.
What is the InChIKey of [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate?
The InChIKey is OBUDKFOATJMZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N5O3/c17-10-4-3-9(5-11(10)24-14(13(18)19)22-7-23-24)12(27-16(20)26)6-21-15(25)8-1-2-8/h3-5,7-8,12-13H,1-2,6H2,(H2,20,26)(H,21,25).
What are the key properties of [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate?
[1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate has a molecular weight of 399.79 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-(cyclopropanecarbonylamino)ethyl] carbamate is sourced from PubChem (CID 175024639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).