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

C20H21ClFN5O3 — CID 122505836

IUPAC[3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)c1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H21ClFN5O3/c1-11(2)19-24-25-26-27(19)15-6-13(17-5-4-14(22)8-18(17)21)7-16(9-15)30-20(29)23-12(3)10-28/h4-9,11-12,28H,10H2,1-3H3,(H,23,29)/t12-/m0/s1
InChIKeyMVIILWZVBDBODG-LBPRGKRZSA-N
MW433.87 g/mol
LogP3.71
Rot. Bonds6

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

[3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 122505836) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID122505836
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name[3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)c1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2Cl)c1
InChIInChI=1S/C20H21ClFN5O3/c1-11(2)19-24-25-26-27(19)15-6-13(17-5-4-14(22)8-18(17)21)7-16(9-15)30-20(29)23-12(3)10-28/h4-9,11-12,28H,10H2,1-3H3,(H,23,29)/t12-/m0/s1
InChIKeyMVIILWZVBDBODG-LBPRGKRZSA-N
XLogP3.71
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 122505836) is [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is CC(C)c1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(F)cc2Cl)c1.
What is the InChIKey of [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is MVIILWZVBDBODG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-11(2)19-24-25-26-27(19)15-6-13(17-5-4-14(22)8-18(17)21)7-16(9-15)30-20(29)23-12(3)10-28/h4-9,11-12,28H,10H2,1-3H3,(H,23,29)/t12-/m0/s1.
What are the key properties of [3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[3-(2-chloro-4-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 433.87 g/mol, XLogP of 3.71, 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-propan-2-yltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 122505836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).