3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide

C25H28N6O — CID 67586808

IUPAC3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide
SMILESCc1cccc(NC2(C(N)=O)CCN(Cc3cnc[nH]3)CC2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H28N6O/c1-18-3-2-4-22(11-18)30-25(24(27)32)9-10-31(16-23-14-28-17-29-23)15-21(25)12-19-5-7-20(13-26)8-6-19/h2-8,11,14,17,21,30H,9-10,12,15-16H2,1H3,(H2,27,32)(H,28,29)
InChIKeyIHFGRUSZCPLIDZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.99
Rot. Bonds7

About 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide

3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide (PubChem CID 67586808) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide
PubChem CID67586808
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide
SMILESCc1cccc(NC2(C(N)=O)CCN(Cc3cnc[nH]3)CC2Cc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H28N6O/c1-18-3-2-4-22(11-18)30-25(24(27)32)9-10-31(16-23-14-28-17-29-23)15-21(25)12-19-5-7-20(13-26)8-6-19/h2-8,11,14,17,21,30H,9-10,12,15-16H2,1H3,(H2,27,32)(H,28,29)
InChIKeyIHFGRUSZCPLIDZ-UHFFFAOYSA-N
XLogP2.99
TPSA110.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide (CID 67586808) is 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide is Cc1cccc(NC2(C(N)=O)CCN(Cc3cnc[nH]3)CC2Cc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide?
The InChIKey is IHFGRUSZCPLIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-18-3-2-4-22(11-18)30-25(24(27)32)9-10-31(16-23-14-28-17-29-23)15-21(25)12-19-5-7-20(13-26)8-6-19/h2-8,11,14,17,21,30H,9-10,12,15-16H2,1H3,(H2,27,32)(H,28,29).
What are the key properties of 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide?
3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-1-(1H-imidazol-5-ylmethyl)-4-(3-methylanilino)piperidine-4-carboxamide is sourced from PubChem (CID 67586808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).