4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C32H32N4O3 — CID 67405088

IUPAC4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2ccc3c(c2)nc(COCC2(c4ccccc4)CCN(C(=O)O)CC2)n3CC2CC2)cc1
InChIInChI=1S/C32H32N4O3/c33-19-23-8-10-25(11-9-23)26-12-13-29-28(18-26)34-30(36(29)20-24-6-7-24)21-39-22-32(27-4-2-1-3-5-27)14-16-35(17-15-32)31(37)38/h1-5,8-13,18,24H,6-7,14-17,20-22H2,(H,37,38)
InChIKeyQDRVZEUMNOWSRU-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.21
Rot. Bonds8

About 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67405088) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID67405088
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESN#Cc1ccc(-c2ccc3c(c2)nc(COCC2(c4ccccc4)CCN(C(=O)O)CC2)n3CC2CC2)cc1
InChIInChI=1S/C32H32N4O3/c33-19-23-8-10-25(11-9-23)26-12-13-29-28(18-26)34-30(36(29)20-24-6-7-24)21-39-22-32(27-4-2-1-3-5-27)14-16-35(17-15-32)31(37)38/h1-5,8-13,18,24H,6-7,14-17,20-22H2,(H,37,38)
InChIKeyQDRVZEUMNOWSRU-UHFFFAOYSA-N
XLogP6.21
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid with MolForge

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Related Compounds

1-(cyclopropylmethyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzimidazole
CID 25160969
4-[2-[3-(4-cyanophenyl)-5-fluorophenyl]ethoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 69499547
4-[(3-cyano-2-fluoro-5-phenylphenyl)methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 69499551
4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
CID 46871364
1-(cyclopropylmethyl)-2-(phenoxymethyl)benzimidazole
CID 139007627
2-(ethoxymethyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040254
2-[9-(cyanomethyl)carbazol-3-yl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
CID 129161138
4-[6-[[1-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methoxymethyl]-4-(trifluoromethyl)-2-pyridinyl]benzonitrile
CID 24799716
2-[[3-(cyclopropylmethyl)-4-oxoquinazolin-2-yl]methoxy]acetic acid
CID 61394701
1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carbonitrile;1-(cyclohexylmethyl)-2-(2-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 158430869
benzyl 4-(5-cyano-1-methylbenzimidazol-2-yl)piperidine-1-carboxylate
CID 22029167
4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
CID 67403173

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 67405088) is 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is N#Cc1ccc(-c2ccc3c(c2)nc(COCC2(c4ccccc4)CCN(C(=O)O)CC2)n3CC2CC2)cc1.
What is the InChIKey of 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is QDRVZEUMNOWSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3/c33-19-23-8-10-25(11-9-23)26-12-13-29-28(18-26)34-30(36(29)20-24-6-7-24)21-39-22-32(27-4-2-1-3-5-27)14-16-35(17-15-32)31(37)38/h1-5,8-13,18,24H,6-7,14-17,20-22H2,(H,37,38).
What are the key properties of 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-cyanophenyl)-1-(cyclopropylmethyl)benzimidazol-2-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67405088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).