tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate

C31H34Cl2N8O3 — CID 11354171

IUPACtert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(=O)NN2CCCCC2)nn1
InChIInChI=1S/C31H34Cl2N8O3/c1-31(2,3)44-30(43)34-17-24-18-41(39-37-24)19-25-28(29(42)38-40-15-5-4-6-16-40)36-27(21-9-13-23(33)14-10-21)26(35-25)20-7-11-22(32)12-8-20/h7-14,18H,4-6,15-17,19H2,1-3H3,(H,34,43)(H,38,42)
InChIKeyKTLSSWPMZCRZEE-UHFFFAOYSA-N
MW637.57 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate (PubChem CID 11354171) has the molecular formula C31H34Cl2N8O3 and a molecular weight of 637.57 g/mol. Its IUPAC name is tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate
PubChem CID11354171
Molecular FormulaC31H34Cl2N8O3
Molecular Weight637.57 g/mol
Exact Mass636.21
IUPAC Nametert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(=O)NN2CCCCC2)nn1
InChIInChI=1S/C31H34Cl2N8O3/c1-31(2,3)44-30(43)34-17-24-18-41(39-37-24)19-25-28(29(42)38-40-15-5-4-6-16-40)36-27(21-9-13-23(33)14-10-21)26(35-25)20-7-11-22(32)12-8-20/h7-14,18H,4-6,15-17,19H2,1-3H3,(H,34,43)(H,38,42)
InChIKeyKTLSSWPMZCRZEE-UHFFFAOYSA-N
XLogP5.91
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.57
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methylcarbamic acid
CID 69142840
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[2-[[2-amino-5-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 54433492
tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate
CID 69458691
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
CID 156818946
5,6-bis(4-chlorophenyl)-3-(tetrazol-2-ylmethyl)pyrazine-2-carboxylic acid
CID 69141636
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl N-cyclohexylcarbamate
CID 154071084
2-[4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate (CID 11354171) is tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn(Cc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(=O)NN2CCCCC2)nn1.
What is the InChIKey of tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
The InChIKey is KTLSSWPMZCRZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N8O3/c1-31(2,3)44-30(43)34-17-24-18-41(39-37-24)19-25-28(29(42)38-40-15-5-4-6-16-40)36-27(21-9-13-23(33)14-10-21)26(35-25)20-7-11-22(32)12-8-20/h7-14,18H,4-6,15-17,19H2,1-3H3,(H,34,43)(H,38,42).
What are the key properties of tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate has a molecular weight of 637.57 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl]methyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 11354171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).