[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

C24H22ClF6N5O2 — CID 11962534

IUPAC[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESO=C(OC(Cn1ncnn1)c1ccccc1Cl)N1CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H22ClF6N5O2/c25-20-4-2-1-3-19(20)21(13-36-33-14-32-34-36)38-22(37)35-7-5-15(6-8-35)9-16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h1-4,10-12,14-15,21H,5-9,13H2
InChIKeyNNJVVSOKWWJWRD-UHFFFAOYSA-N
MW561.91 g/mol
LogP6.20
Rot. Bonds6

About [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 11962534) has the molecular formula C24H22ClF6N5O2 and a molecular weight of 561.91 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID11962534
Molecular FormulaC24H22ClF6N5O2
Molecular Weight561.91 g/mol
Exact Mass561.14
IUPAC Name[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESO=C(OC(Cn1ncnn1)c1ccccc1Cl)N1CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H22ClF6N5O2/c25-20-4-2-1-3-19(20)21(13-36-33-14-32-34-36)38-22(37)35-7-5-15(6-8-35)9-16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h1-4,10-12,14-15,21H,5-9,13H2
InChIKeyNNJVVSOKWWJWRD-UHFFFAOYSA-N
XLogP6.20
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.91
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 11962534) is [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is O=C(OC(Cn1ncnn1)c1ccccc1Cl)N1CCC(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is NNJVVSOKWWJWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6N5O2/c25-20-4-2-1-3-19(20)21(13-36-33-14-32-34-36)38-22(37)35-7-5-15(6-8-35)9-16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h1-4,10-12,14-15,21H,5-9,13H2.
What are the key properties of [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
[1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 561.91 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11962534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).