1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

C24H27ClN4O2 — CID 24791381

IUPAC1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESCCOc1ccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)cc1Cl
InChIInChI=1S/C24H27ClN4O2/c1-2-31-23-7-6-17(14-21(23)25)16-29-12-9-18(10-13-29)24(30)27-20-5-3-4-19(15-20)22-8-11-26-28-22/h3-8,11,14-15,18H,2,9-10,12-13,16H2,1H3,(H,26,28)(H,27,30)
InChIKeyWCOQTOBKVVBVPZ-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.98
Rot. Bonds7

About 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide (PubChem CID 24791381) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
PubChem CID24791381
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESCCOc1ccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)cc1Cl
InChIInChI=1S/C24H27ClN4O2/c1-2-31-23-7-6-17(14-21(23)25)16-29-12-9-18(10-13-29)24(30)27-20-5-3-4-19(15-20)22-8-11-26-28-22/h3-8,11,14-15,18H,2,9-10,12-13,16H2,1H3,(H,26,28)(H,27,30)
InChIKeyWCOQTOBKVVBVPZ-UHFFFAOYSA-N
XLogP4.98
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide (CID 24791381) is 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide is CCOc1ccc(CN2CCC(C(=O)Nc3cccc(-c4ccn[nH]4)c3)CC2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is WCOQTOBKVVBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-2-31-23-7-6-17(14-21(23)25)16-29-12-9-18(10-13-29)24(30)27-20-5-3-4-19(15-20)22-8-11-26-28-22/h3-8,11,14-15,18H,2,9-10,12-13,16H2,1H3,(H,26,28)(H,27,30).
What are the key properties of 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxyphenyl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 24791381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).