tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate

C32H39Cl3N6O4 — CID 166344822

IUPACtert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cn(C3(C(=O)N4CCN(CCc5ccc(Cl)c(Cl)c5)CC4)CCN(C(=O)OC(C)(C)C)CC3)nn2)c(Cl)c1
InChIInChI=1S/C32H39Cl3N6O4/c1-31(2,3)45-30(43)40-13-10-32(11-14-40,41-21-28(36-37-41)24-7-6-23(44-4)20-26(24)34)29(42)39-17-15-38(16-18-39)12-9-22-5-8-25(33)27(35)19-22/h5-8,19-21H,9-18H2,1-4H3
InChIKeyQPRJVCDMXJVAQV-UHFFFAOYSA-N
MW678.06 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 166344822) has the molecular formula C32H39Cl3N6O4 and a molecular weight of 678.06 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID166344822
Molecular FormulaC32H39Cl3N6O4
Molecular Weight678.06 g/mol
Exact Mass676.21
IUPAC Nametert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cn(C3(C(=O)N4CCN(CCc5ccc(Cl)c(Cl)c5)CC4)CCN(C(=O)OC(C)(C)C)CC3)nn2)c(Cl)c1
InChIInChI=1S/C32H39Cl3N6O4/c1-31(2,3)45-30(43)40-13-10-32(11-14-40,41-21-28(36-37-41)24-7-6-23(44-4)20-26(24)34)29(42)39-17-15-38(16-18-39)12-9-22-5-8-25(33)27(35)19-22/h5-8,19-21H,9-18H2,1-4H3
InChIKeyQPRJVCDMXJVAQV-UHFFFAOYSA-N
XLogP6.03
TPSA93.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.06
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 135387519
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CID 166346718
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CID 171934532
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CID 21054708
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate (CID 166344822) is tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate is COc1ccc(-c2cn(C3(C(=O)N4CCN(CCc5ccc(Cl)c(Cl)c5)CC4)CCN(C(=O)OC(C)(C)C)CC3)nn2)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is QPRJVCDMXJVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl3N6O4/c1-31(2,3)45-30(43)40-13-10-32(11-14-40,41-21-28(36-37-41)24-7-6-23(44-4)20-26(24)34)29(42)39-17-15-38(16-18-39)12-9-22-5-8-25(33)27(35)19-22/h5-8,19-21H,9-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 678.06 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]-4-[4-[2-(3,4-dichlorophenyl)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 166344822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).