[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate

C18H14ClF4N5O3 — CID 122505830

IUPAC[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCC(CO)NC(=O)Oc1cc(-c2ccc(F)cc2Cl)cc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C18H14ClF4N5O3/c1-9(8-29)24-17(30)31-13-5-10(14-3-2-11(20)6-15(14)19)4-12(7-13)28-16(18(21,22)23)25-26-27-28/h2-7,9,29H,8H2,1H3,(H,24,30)
InChIKeyZUEHZRIRINBPKV-UHFFFAOYSA-N
MW459.79 g/mol
LogP3.61
Rot. Bonds5

About [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate

[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate (PubChem CID 122505830) has the molecular formula C18H14ClF4N5O3 and a molecular weight of 459.79 g/mol. Its IUPAC name is [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate
PubChem CID122505830
Molecular FormulaC18H14ClF4N5O3
Molecular Weight459.79 g/mol
Exact Mass459.07
IUPAC Name[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCC(CO)NC(=O)Oc1cc(-c2ccc(F)cc2Cl)cc(-n2nnnc2C(F)(F)F)c1
InChIInChI=1S/C18H14ClF4N5O3/c1-9(8-29)24-17(30)31-13-5-10(14-3-2-11(20)6-15(14)19)4-12(7-13)28-16(18(21,22)23)25-26-27-28/h2-7,9,29H,8H2,1H3,(H,24,30)
InChIKeyZUEHZRIRINBPKV-UHFFFAOYSA-N
XLogP3.61
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.79
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate (CID 122505830) is [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The canonical SMILES for [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate is CC(CO)NC(=O)Oc1cc(-c2ccc(F)cc2Cl)cc(-n2nnnc2C(F)(F)F)c1.
What is the InChIKey of [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The InChIKey is ZUEHZRIRINBPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF4N5O3/c1-9(8-29)24-17(30)31-13-5-10(14-3-2-11(20)6-15(14)19)4-12(7-13)28-16(18(21,22)23)25-26-27-28/h2-7,9,29H,8H2,1H3,(H,24,30).
What are the key properties of [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate?
[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate has a molecular weight of 459.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 122505830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).