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

C19H19F2N5O3 — CID 122505821

IUPAC[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2N5O3/c1-3-18-23-24-25-26(18)14-6-12(16-5-4-13(20)8-17(16)21)7-15(9-14)29-19(28)22-11(2)10-27/h4-9,11,27H,3,10H2,1-2H3,(H,22,28)/t11-/m0/s1
InChIKeyDUKCVPPGFTWZQZ-NSHDSACASA-N
MW403.39 g/mol
LogP2.64
Rot. Bonds6

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

[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 122505821) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID122505821
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2N5O3/c1-3-18-23-24-25-26(18)14-6-12(16-5-4-13(20)8-17(16)21)7-15(9-14)29-19(28)22-11(2)10-27/h4-9,11,27H,3,10H2,1-2H3,(H,22,28)/t11-/m0/s1
InChIKeyDUKCVPPGFTWZQZ-NSHDSACASA-N
XLogP2.64
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 122505821) is [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is CCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is DUKCVPPGFTWZQZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-3-18-23-24-25-26(18)14-6-12(16-5-4-13(20)8-17(16)21)7-15(9-14)29-19(28)22-11(2)10-27/h4-9,11,27H,3,10H2,1-2H3,(H,22,28)/t11-/m0/s1.
What are the key properties of [3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[3-(2,4-difluorophenyl)-5-(5-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 403.39 g/mol, XLogP of 2.64, 6 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-ethyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 122505821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).