4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

C22H25FN2O3 — CID 86731631

IUPAC4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1CCCCN1Cc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25FN2O3/c1-15(17-8-10-18(11-9-17)22(27)28)24-21(26)20-7-2-3-12-25(20)14-16-5-4-6-19(23)13-16/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,24,26)(H,27,28)/t15-,20+/m0/s1
InChIKeyBLEFUBBWBVJJMR-MGPUTAFESA-N
MW384.45 g/mol
LogP3.76
Rot. Bonds6

About 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 86731631) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID86731631
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1CCCCN1Cc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H25FN2O3/c1-15(17-8-10-18(11-9-17)22(27)28)24-21(26)20-7-2-3-12-25(20)14-16-5-4-6-19(23)13-16/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,24,26)(H,27,28)/t15-,20+/m0/s1
InChIKeyBLEFUBBWBVJJMR-MGPUTAFESA-N
XLogP3.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
CID 78024191
lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71186631
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186324
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
CID 124607982
methyl 4-[(1R)-1-[[(2S)-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122220426
4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 175989872
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
CID 170764319
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 134799026

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid (CID 86731631) is 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)[C@H]1CCCCN1Cc1cccc(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BLEFUBBWBVJJMR-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-15(17-8-10-18(11-9-17)22(27)28)24-21(26)20-7-2-3-12-25(20)14-16-5-4-6-19(23)13-16/h4-6,8-11,13,15,20H,2-3,7,12,14H2,1H3,(H,24,26)(H,27,28)/t15-,20+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 384.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 86731631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).