[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate

C28H41ClN4O3 — CID 91305477

IUPAC[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
SMILESCc1cc(OC(=O)NC2CCC(CN3CCCCC3)CC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C28H41ClN4O3/c1-20(2)19-35-26-12-9-24(29)16-23(26)18-33-21(3)15-27(31-33)36-28(34)30-25-10-7-22(8-11-25)17-32-13-5-4-6-14-32/h9,12,15-16,20,22,25H,4-8,10-11,13-14,17-19H2,1-3H3,(H,30,34)
InChIKeyVCULXHMPSYTKRA-UHFFFAOYSA-N
MW517.11 g/mol
LogP6.06
Rot. Bonds9

About [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate

[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate (PubChem CID 91305477) has the molecular formula C28H41ClN4O3 and a molecular weight of 517.11 g/mol. Its IUPAC name is [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Name[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
PubChem CID91305477
Molecular FormulaC28H41ClN4O3
Molecular Weight517.11 g/mol
Exact Mass516.29
IUPAC Name[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
SMILESCc1cc(OC(=O)NC2CCC(CN3CCCCC3)CC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C28H41ClN4O3/c1-20(2)19-35-26-12-9-24(29)16-23(26)18-33-21(3)15-27(31-33)36-28(34)30-25-10-7-22(8-11-25)17-32-13-5-4-6-14-32/h9,12,15-16,20,22,25H,4-8,10-11,13-14,17-19H2,1-3H3,(H,30,34)
InChIKeyVCULXHMPSYTKRA-UHFFFAOYSA-N
XLogP6.06
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.11
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate?
The IUPAC name of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate (CID 91305477) is [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate?
The canonical SMILES for [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate is Cc1cc(OC(=O)NC2CCC(CN3CCCCC3)CC2)nn1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate?
The InChIKey is VCULXHMPSYTKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O3/c1-20(2)19-35-26-12-9-24(29)16-23(26)18-33-21(3)15-27(31-33)36-28(34)30-25-10-7-22(8-11-25)17-32-13-5-4-6-14-32/h9,12,15-16,20,22,25H,4-8,10-11,13-14,17-19H2,1-3H3,(H,30,34).
What are the key properties of [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate?
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate has a molecular weight of 517.11 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 91305477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).