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

C20H19ClFN5O3 — CID 122505819

IUPAC[3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCC(CO)NC(=O)Oc1cc(-c2ccc(F)cc2Cl)cc(-n2nnnc2C2CC2)c1
InChIInChI=1S/C20H19ClFN5O3/c1-11(10-28)23-20(29)30-16-7-13(17-5-4-14(22)8-18(17)21)6-15(9-16)27-19(12-2-3-12)24-25-26-27/h4-9,11-12,28H,2-3,10H2,1H3,(H,23,29)
InChIKeyFNOJCTJHEWQAPQ-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.47
Rot. Bonds6

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

[3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate (PubChem CID 122505819) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
PubChem CID122505819
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC Name[3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
SMILESCC(CO)NC(=O)Oc1cc(-c2ccc(F)cc2Cl)cc(-n2nnnc2C2CC2)c1
InChIInChI=1S/C20H19ClFN5O3/c1-11(10-28)23-20(29)30-16-7-13(17-5-4-14(22)8-18(17)21)6-15(9-16)27-19(12-2-3-12)24-25-26-27/h4-9,11-12,28H,2-3,10H2,1H3,(H,23,29)
InChIKeyFNOJCTJHEWQAPQ-UHFFFAOYSA-N
XLogP3.47
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505806
[3-(2,4-difluorophenyl)-5-(tetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505811
[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505812
[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505817
[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-(1-methoxypropan-2-yl)carbamate
CID 122505820
[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505821
[3-(5-ethyltetrazol-1-yl)-5-(2-fluoro-4-methylphenyl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505823
[3-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-[(2R)-1-methoxypropan-2-yl]carbamate
CID 122505829
[3-(2-chloro-4-fluorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505830
[3-(2,4-difluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505832
[3-(4-chloro-2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505834
[3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 122505836

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate (CID 122505819) is [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The canonical SMILES for [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate is CC(CO)NC(=O)Oc1cc(-c2ccc(F)cc2Cl)cc(-n2nnnc2C2CC2)c1.
What is the InChIKey of [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
The InChIKey is FNOJCTJHEWQAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-11(10-28)23-20(29)30-16-7-13(17-5-4-14(22)8-18(17)21)6-15(9-16)27-19(12-2-3-12)24-25-26-27/h4-9,11-12,28H,2-3,10H2,1H3,(H,23,29).
What are the key properties of [3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate?
[3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate has a molecular weight of 431.86 g/mol, XLogP of 3.47, 6 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-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 122505819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).