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

C15H15ClF5N5O2 — CID 138544881

IUPAC[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(NC(=O)OCC(N)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)C(F)(F)F
InChIInChI=1S/C15H15ClF5N5O2/c1-7(15(19,20)21)25-14(27)28-5-10(22)8-2-3-9(16)11(4-8)26-13(12(17)18)23-6-24-26/h2-4,6-7,10,12H,5,22H2,1H3,(H,25,27)
InChIKeyLETOIZPALBQAKT-UHFFFAOYSA-N
MW427.76 g/mol
LogP3.54
Rot. Bonds6

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

[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate (PubChem CID 138544881) has the molecular formula C15H15ClF5N5O2 and a molecular weight of 427.76 g/mol. Its IUPAC name is [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate.

Molecular Properties

Compound Name[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
PubChem CID138544881
Molecular FormulaC15H15ClF5N5O2
Molecular Weight427.76 g/mol
Exact Mass427.08
IUPAC Name[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate
SMILESCC(NC(=O)OCC(N)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)C(F)(F)F
InChIInChI=1S/C15H15ClF5N5O2/c1-7(15(19,20)21)25-14(27)28-5-10(22)8-2-3-9(16)11(4-8)26-13(12(17)18)23-6-24-26/h2-4,6-7,10,12H,5,22H2,1H3,(H,25,27)
InChIKeyLETOIZPALBQAKT-UHFFFAOYSA-N
XLogP3.54
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
The IUPAC name of [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) is [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate.
What is the SMILES notation for [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
The canonical SMILES for [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate is CC(NC(=O)OCC(N)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)C(F)(F)F.
What is the InChIKey of [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
The InChIKey is LETOIZPALBQAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF5N5O2/c1-7(15(19,20)21)25-14(27)28-5-10(22)8-2-3-9(16)11(4-8)26-13(12(17)18)23-6-24-26/h2-4,6-7,10,12H,5,22H2,1H3,(H,25,27).
What are the key properties of [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate?
[2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate has a molecular weight of 427.76 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoropropan-2-yl)carbamate is sourced from PubChem (CID 138544881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).