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

C20H21ClFN5O3 — CID 122505806

IUPAC[3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCCCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(Cl)cc2F)c1
InChIInChI=1S/C20H21ClFN5O3/c1-3-4-19-24-25-26-27(19)15-7-13(17-6-5-14(21)9-18(17)22)8-16(10-15)30-20(29)23-12(2)11-28/h5-10,12,28H,3-4,11H2,1-2H3,(H,23,29)/t12-/m0/s1
InChIKeyRMRLQXKHBWKEHS-LBPRGKRZSA-N
MW433.87 g/mol
LogP3.54
Rot. Bonds7

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

[3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (PubChem CID 122505806) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
PubChem CID122505806
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name[3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate
SMILESCCCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(Cl)cc2F)c1
InChIInChI=1S/C20H21ClFN5O3/c1-3-4-19-24-25-26-27(19)15-7-13(17-6-5-14(21)9-18(17)22)8-16(10-15)30-20(29)23-12(2)11-28/h5-10,12,28H,3-4,11H2,1-2H3,(H,23,29)/t12-/m0/s1
InChIKeyRMRLQXKHBWKEHS-LBPRGKRZSA-N
XLogP3.54
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate (CID 122505806) is [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is CCCc1nnnn1-c1cc(OC(=O)N[C@@H](C)CO)cc(-c2ccc(Cl)cc2F)c1.
What is the InChIKey of [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is RMRLQXKHBWKEHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-3-4-19-24-25-26-27(19)15-7-13(17-6-5-14(21)9-18(17)22)8-16(10-15)30-20(29)23-12(2)11-28/h5-10,12,28H,3-4,11H2,1-2H3,(H,23,29)/t12-/m0/s1.
What are the key properties of [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate?
[3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 433.87 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-fluorophenyl)-5-(5-propyltetrazol-1-yl)phenyl] N-[(2S)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 122505806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).