[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

C20H22FN5O4 — CID 122505923

IUPAC[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCc1ccc(-c2cc(OC(=O)N[C@@H](C)CO)cc(-n3nnnc3C(C)O)c2)c(F)c1
InChIInChI=1S/C20H22FN5O4/c1-11-4-5-17(18(21)6-11)14-7-15(26-19(13(3)28)23-24-25-26)9-16(8-14)30-20(29)22-12(2)10-27/h4-9,12-13,27-28H,10H2,1-3H3,(H,22,29)/t12-,13?/m0/s1
InChIKeyDOONCXWLJDCLHP-UEWDXFNNSA-N
MW415.43 g/mol
LogP2.30
Rot. Bonds6

About [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate

[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 122505923) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID122505923
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCc1ccc(-c2cc(OC(=O)N[C@@H](C)CO)cc(-n3nnnc3C(C)O)c2)c(F)c1
InChIInChI=1S/C20H22FN5O4/c1-11-4-5-17(18(21)6-11)14-7-15(26-19(13(3)28)23-24-25-26)9-16(8-14)30-20(29)22-12(2)10-27/h4-9,12-13,27-28H,10H2,1-3H3,(H,22,29)/t12-,13?/m0/s1
InChIKeyDOONCXWLJDCLHP-UEWDXFNNSA-N
XLogP2.30
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 122505923) is [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is Cc1ccc(-c2cc(OC(=O)N[C@@H](C)CO)cc(-n3nnnc3C(C)O)c2)c(F)c1.
What is the InChIKey of [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is DOONCXWLJDCLHP-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-11-4-5-17(18(21)6-11)14-7-15(26-19(13(3)28)23-24-25-26)9-16(8-14)30-20(29)22-12(2)10-27/h4-9,12-13,27-28H,10H2,1-3H3,(H,22,29)/t12-,13?/m0/s1.
What are the key properties of [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 415.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-methylphenyl)-5-[5-(1-hydroxyethyl)tetrazol-1-yl]phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 122505923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).