N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride

C28H36Cl2N4O2 — CID 44568551

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(CN3CCCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C28H35ClN4O2.ClH/c1-20(2)19-35-26-11-10-25(29)16-24(26)18-33-21(3)14-27(31-33)30-28(34)23-9-7-8-22(15-23)17-32-12-5-4-6-13-32;/h7-11,14-16,20H,4-6,12-13,17-19H2,1-3H3,(H,30,31,34);1H
InChIKeyLJVZRTYSXXZRBV-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.59
Rot. Bonds9

About N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride (PubChem CID 44568551) has the molecular formula C28H36Cl2N4O2 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
PubChem CID44568551
Molecular FormulaC28H36Cl2N4O2
Molecular Weight531.53 g/mol
Exact Mass530.22
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
SMILESCc1cc(NC(=O)c2cccc(CN3CCCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C28H35ClN4O2.ClH/c1-20(2)19-35-26-11-10-25(29)16-24(26)18-33-21(3)14-27(31-33)30-28(34)23-9-7-8-22(15-23)17-32-12-5-4-6-13-32;/h7-11,14-16,20H,4-6,12-13,17-19H2,1-3H3,(H,30,31,34);1H
InChIKeyLJVZRTYSXXZRBV-UHFFFAOYSA-N
XLogP6.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride (CID 44568551) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride is Cc1cc(NC(=O)c2cccc(CN3CCCCC3)c2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride?
The InChIKey is LJVZRTYSXXZRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O2.ClH/c1-20(2)19-35-26-11-10-25(29)16-24(26)18-33-21(3)14-27(31-33)30-28(34)23-9-7-8-22(15-23)17-32-12-5-4-6-13-32;/h7-11,14-16,20H,4-6,12-13,17-19H2,1-3H3,(H,30,31,34);1H.
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride has a molecular weight of 531.53 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-(piperidin-1-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 44568551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).