4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C26H31FN4O4 — CID 68922933

IUPAC4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C26H31FN4O4/c1-30(2)16-22-19(15-28-25(32)18-4-7-20(27)8-5-18)6-9-21-23(29-35-24(21)22)10-3-17-11-13-31(14-12-17)26(33)34/h4-9,17H,3,10-16H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyVEDLNPLNRCCMGY-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.28
Rot. Bonds8

About 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68922933) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68922933
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Name4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C26H31FN4O4/c1-30(2)16-22-19(15-28-25(32)18-4-7-20(27)8-5-18)6-9-21-23(29-35-24(21)22)10-3-17-11-13-31(14-12-17)26(33)34/h4-9,17H,3,10-16H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyVEDLNPLNRCCMGY-UHFFFAOYSA-N
XLogP4.28
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68922933) is 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CN(C)Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is VEDLNPLNRCCMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-30(2)16-22-19(15-28-25(32)18-4-7-20(27)8-5-18)6-9-21-23(29-35-24(21)22)10-3-17-11-13-31(14-12-17)26(33)34/h4-9,17H,3,10-16H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 482.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[(dimethylamino)methyl]-6-[[(4-fluorobenzoyl)amino]methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68922933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).