N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C26H29ClN4O — CID 24790205

IUPACN-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESC=CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1
InChIInChI=1S/C26H29ClN4O/c1-3-12-31-18-23(19(2)29-31)17-30-13-10-20(11-14-30)26(32)28-25-9-5-7-22(16-25)21-6-4-8-24(27)15-21/h3-9,15-16,18,20H,1,10-14,17H2,2H3,(H,28,32)
InChIKeyQTDMWNSQXGCHID-UHFFFAOYSA-N
MW449.00 g/mol
LogP5.55
Rot. Bonds7

About N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide

N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 24790205) has the molecular formula C26H29ClN4O and a molecular weight of 449.00 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID24790205
Molecular FormulaC26H29ClN4O
Molecular Weight449.00 g/mol
Exact Mass448.20
IUPAC NameN-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESC=CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1
InChIInChI=1S/C26H29ClN4O/c1-3-12-31-18-23(19(2)29-31)17-30-13-10-20(11-14-30)26(32)28-25-9-5-7-22(16-25)21-6-4-8-24(27)15-21/h3-9,15-16,18,20H,1,10-14,17H2,2H3,(H,28,32)
InChIKeyQTDMWNSQXGCHID-UHFFFAOYSA-N
XLogP5.55
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 24790205) is N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide is C=CCn1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)c(C)n1.
What is the InChIKey of N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is QTDMWNSQXGCHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O/c1-3-12-31-18-23(19(2)29-31)17-30-13-10-20(11-14-30)26(32)28-25-9-5-7-22(16-25)21-6-4-8-24(27)15-21/h3-9,15-16,18,20H,1,10-14,17H2,2H3,(H,28,32).
What are the key properties of N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 449.00 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)phenyl]-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 24790205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).