[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

C18H17F2N5O3 — CID 122505812

IUPAC[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H17F2N5O3/c1-10(9-26)21-18(27)28-15-6-12(16-4-3-13(19)7-17(16)20)5-14(8-15)25-11(2)22-23-24-25/h3-8,10,26H,9H2,1-2H3,(H,21,27)/t10-/m0/s1
InChIKeyZQUOWGQKTGKYNR-JTQLQIEISA-N
MW389.36 g/mol
LogP2.39
Rot. Bonds5

About [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 122505812) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID122505812
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H17F2N5O3/c1-10(9-26)21-18(27)28-15-6-12(16-4-3-13(19)7-17(16)20)5-14(8-15)25-11(2)22-23-24-25/h3-8,10,26H,9H2,1-2H3,(H,21,27)/t10-/m0/s1
InChIKeyZQUOWGQKTGKYNR-JTQLQIEISA-N
XLogP2.39
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,4S)-2-(4-fluoro-2-methylphenyl)-1-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl-methylcarbamoyl]piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 57815051
[(2R,4S)-2-(4-fluoro-2-methylphenyl)-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl-methylcarbamoyl]piperidin-4-yl] N-(2-hydroxyethyl)carbamate
CID 57939611
[3-(2-fluorophenyl)-5-(tetrazol-1-yl)phenyl] N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
CID 89857801
[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl] N-[2-(3,4-difluorophenyl)ethyl]carbamate
CID 89857812
[3-(2,3-difluorophenyl)-5-(tetrazol-1-yl)phenyl] N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
CID 89857855
[3-(2-methoxyphenyl)-5-(tetrazol-1-yl)phenyl] N-[2-(2-fluorophenyl)ethyl]carbamate
CID 89857859
[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-(4-methylphenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505817
[3-(2-chloro-4-fluorophenyl)-5-(5-cyclopropyltetrazol-1-yl)phenyl] N-(1-hydroxypropan-2-yl)carbamate
CID 122505819
[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

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 122505812) is [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is Cc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is ZQUOWGQKTGKYNR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-10(9-26)21-18(27)28-15-6-12(16-4-3-13(19)7-17(16)20)5-14(8-15)25-11(2)22-23-24-25/h3-8,10,26H,9H2,1-2H3,(H,21,27)/t10-/m0/s1.
What are the key properties of [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 389.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-5-(5-methyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 122505812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).