1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine

C27H31Cl3N8O — CID 3967685

IUPAC1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine
SMILESCC(C)(C)C(C(Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C(c1ccc(Cl)cc1Cl)N1CCCCC1
InChIInChI=1S/C27H31Cl3N8O/c1-27(2,3)24(26(37-17-31-16-32-37)39-20-10-7-18(28)8-11-20)38-25(33-34-35-38)23(36-13-5-4-6-14-36)21-12-9-19(29)15-22(21)30/h7-12,15-17,23-24,26H,4-6,13-14H2,1-3H3
InChIKeyMTZYTVPWNKJISO-UHFFFAOYSA-N
MW589.96 g/mol
LogP6.67
Rot. Bonds8

About 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine

1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine (PubChem CID 3967685) has the molecular formula C27H31Cl3N8O and a molecular weight of 589.96 g/mol. Its IUPAC name is 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine
PubChem CID3967685
Molecular FormulaC27H31Cl3N8O
Molecular Weight589.96 g/mol
Exact Mass588.17
IUPAC Name1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine
SMILESCC(C)(C)C(C(Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C(c1ccc(Cl)cc1Cl)N1CCCCC1
InChIInChI=1S/C27H31Cl3N8O/c1-27(2,3)24(26(37-17-31-16-32-37)39-20-10-7-18(28)8-11-20)38-25(33-34-35-38)23(36-13-5-4-6-14-36)21-12-9-19(29)15-22(21)30/h7-12,15-17,23-24,26H,4-6,13-14H2,1-3H3
InChIKeyMTZYTVPWNKJISO-UHFFFAOYSA-N
XLogP6.67
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.96
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine?
The IUPAC name of 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine (CID 3967685) is 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine.
What is the SMILES notation for 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine?
The canonical SMILES for 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine is CC(C)(C)C(C(Oc1ccc(Cl)cc1)n1cncn1)n1nnnc1C(c1ccc(Cl)cc1Cl)N1CCCCC1.
What is the InChIKey of 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine?
The InChIKey is MTZYTVPWNKJISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl3N8O/c1-27(2,3)24(26(37-17-31-16-32-37)39-20-10-7-18(28)8-11-20)38-25(33-34-35-38)23(36-13-5-4-6-14-36)21-12-9-19(29)15-22(21)30/h7-12,15-17,23-24,26H,4-6,13-14H2,1-3H3.
What are the key properties of 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine?
1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine has a molecular weight of 589.96 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-yl]tetrazol-5-yl]-(2,4-dichlorophenyl)methyl]piperidine is sourced from PubChem (CID 3967685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).