tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate

C32H39Cl2N5O4 — CID 167898780

IUPACtert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(OC2CCN(C(=O)C3(n4cc(-c5cc(Cl)cc(Cl)c5)nn4)CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C
InChIInChI=1S/C32H39Cl2N5O4/c1-21-6-7-27(16-22(21)2)42-26-8-12-37(13-9-26)29(40)32(10-14-38(15-11-32)30(41)43-31(3,4)5)39-20-28(35-36-39)23-17-24(33)19-25(34)18-23/h6-7,16-20,26H,8-15H2,1-5H3
InChIKeyORDYMILKIHHUHW-UHFFFAOYSA-N
MW628.60 g/mol
LogP6.66
Rot. Bonds5

About tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 167898780) has the molecular formula C32H39Cl2N5O4 and a molecular weight of 628.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID167898780
Molecular FormulaC32H39Cl2N5O4
Molecular Weight628.60 g/mol
Exact Mass627.24
IUPAC Nametert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccc(OC2CCN(C(=O)C3(n4cc(-c5cc(Cl)cc(Cl)c5)nn4)CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C
InChIInChI=1S/C32H39Cl2N5O4/c1-21-6-7-27(16-22(21)2)42-26-8-12-37(13-9-26)29(40)32(10-14-38(15-11-32)30(41)43-31(3,4)5)39-20-28(35-36-39)23-17-24(33)19-25(34)18-23/h6-7,16-20,26H,8-15H2,1-5H3
InChIKeyORDYMILKIHHUHW-UHFFFAOYSA-N
XLogP6.66
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate
CID 166346718
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 167388900
tert-butyl 4-[5-amino-6-(4-cyclopentyloxyphenyl)-4-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 130295435
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate (CID 167898780) is tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate is Cc1ccc(OC2CCN(C(=O)C3(n4cc(-c5cc(Cl)cc(Cl)c5)nn4)CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is ORDYMILKIHHUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N5O4/c1-21-6-7-27(16-22(21)2)42-26-8-12-37(13-9-26)29(40)32(10-14-38(15-11-32)30(41)43-31(3,4)5)39-20-28(35-36-39)23-17-24(33)19-25(34)18-23/h6-7,16-20,26H,8-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 628.60 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,5-dichlorophenyl)triazol-1-yl]-4-[4-(3,4-dimethylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 167898780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).