[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate

C25H25FN6O2 — CID 122635710

IUPAC[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate
SMILESCCCc1nnnn1-c1cc(OC(=O)NC(C)c2ccccn2)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C25H25FN6O2/c1-4-7-24-29-30-31-32(24)19-13-18(21-10-9-16(2)12-22(21)26)14-20(15-19)34-25(33)28-17(3)23-8-5-6-11-27-23/h5-6,8-15,17H,4,7H2,1-3H3,(H,28,33)
InChIKeySSPOZSVNXINDAR-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.97
Rot. Bonds7

About [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate

[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate (PubChem CID 122635710) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate.

Molecular Properties

Compound Name[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate
PubChem CID122635710
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate
SMILESCCCc1nnnn1-c1cc(OC(=O)NC(C)c2ccccn2)cc(-c2ccc(C)cc2F)c1
InChIInChI=1S/C25H25FN6O2/c1-4-7-24-29-30-31-32(24)19-13-18(21-10-9-16(2)12-22(21)26)14-20(15-19)34-25(33)28-17(3)23-8-5-6-11-27-23/h5-6,8-15,17H,4,7H2,1-3H3,(H,28,33)
InChIKeySSPOZSVNXINDAR-UHFFFAOYSA-N
XLogP4.97
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate?
The IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate (CID 122635710) is [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate.
What is the SMILES notation for [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate?
The canonical SMILES for [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate is CCCc1nnnn1-c1cc(OC(=O)NC(C)c2ccccn2)cc(-c2ccc(C)cc2F)c1.
What is the InChIKey of [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate?
The InChIKey is SSPOZSVNXINDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-4-7-24-29-30-31-32(24)19-13-18(21-10-9-16(2)12-22(21)26)14-20(15-19)34-25(33)28-17(3)23-8-5-6-11-27-23/h5-6,8-15,17H,4,7H2,1-3H3,(H,28,33).
What are the key properties of [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate?
[3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate has a molecular weight of 460.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-methylphenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-(1-pyridin-2-ylethyl)carbamate is sourced from PubChem (CID 122635710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).