2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid

C21H22FN3O5 — CID 145485903

IUPAC2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(NC(=O)N2CCC(Oc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H22FN3O5/c22-15-4-2-6-18(12-15)30-17-7-9-25(10-8-17)21(29)24-16-5-1-3-14(11-16)20(28)23-13-19(26)27/h1-6,11-12,17H,7-10,13H2,(H,23,28)(H,24,29)(H,26,27)
InChIKeyHGFGLQNTYVUZJW-UHFFFAOYSA-N
MW415.42 g/mol
LogP2.72
Rot. Bonds6

About 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid

2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid (PubChem CID 145485903) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
PubChem CID145485903
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(NC(=O)N2CCC(Oc3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H22FN3O5/c22-15-4-2-6-18(12-15)30-17-7-9-25(10-8-17)21(29)24-16-5-1-3-14(11-16)20(28)23-13-19(26)27/h1-6,11-12,17H,7-10,13H2,(H,23,28)(H,24,29)(H,26,27)
InChIKeyHGFGLQNTYVUZJW-UHFFFAOYSA-N
XLogP2.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenoxy)-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 136530045
N-[3-(benzylcarbamoyl)phenyl]-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 145485865
4-[2-[(3-fluorobenzoyl)amino]ethyl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 91903544
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-(3-methylbutoxy)piperidine-1-carboxamide
CID 112838670
2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
CID 57224907
methyl N-[2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl]carbamate
CID 70728293
N-phenyl-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 12999550
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]piperidine-1-carboxamide
CID 75449902
4-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 24732865
[3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]urea
CID 119133483
4-(2-chlorophenoxy)-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 24905400
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid (CID 145485903) is 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(NC(=O)N2CCC(Oc3cccc(F)c3)CC2)c1.
What is the InChIKey of 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid?
The InChIKey is HGFGLQNTYVUZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c22-15-4-2-6-18(12-15)30-17-7-9-25(10-8-17)21(29)24-16-5-1-3-14(11-16)20(28)23-13-19(26)27/h1-6,11-12,17H,7-10,13H2,(H,23,28)(H,24,29)(H,26,27).
What are the key properties of 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid?
2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid has a molecular weight of 415.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(3-fluorophenoxy)piperidine-1-carbonyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 145485903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).