4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid

C28H30F2N4O4 — CID 67264855

IUPAC4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CC2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H30F2N4O4/c29-23-9-8-21(15-24(23)30)25-17-33(26(31-25)20-10-13-32(14-11-20)27(35)36)16-22-7-4-12-34(22)28(37)38-18-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,17,20,22H,4,7,10-14,16,18H2,(H,35,36)
InChIKeyRNNAVIMEGPTXTA-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.49
Rot. Bonds6

About 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid

4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67264855) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67264855
Molecular FormulaC28H30F2N4O4
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Name4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CC2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H30F2N4O4/c29-23-9-8-21(15-24(23)30)25-17-33(26(31-25)20-10-13-32(14-11-20)27(35)36)16-22-7-4-12-34(22)28(37)38-18-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,17,20,22H,4,7,10-14,16,18H2,(H,35,36)
InChIKeyRNNAVIMEGPTXTA-UHFFFAOYSA-N
XLogP5.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid (CID 67264855) is 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(-c3ccc(F)c(F)c3)cn2CC2CCCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is RNNAVIMEGPTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c29-23-9-8-21(15-24(23)30)25-17-33(26(31-25)20-10-13-32(14-11-20)27(35)36)16-22-7-4-12-34(22)28(37)38-18-19-5-2-1-3-6-19/h1-3,5-6,8-9,15,17,20,22H,4,7,10-14,16,18H2,(H,35,36).
What are the key properties of 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid?
4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 524.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-1-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methyl]imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67264855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).