3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid

C16H19F3N2O3 — CID 166279178

IUPAC3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C16H19F3N2O3/c17-13-3-1-2-12(10-13)11-21(7-4-14(22)23)15(24)20-8-5-16(18,19)6-9-20/h1-3,10H,4-9,11H2,(H,22,23)
InChIKeyYKAVOPPTZAOOMO-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.95
Rot. Bonds5

About 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid

3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 166279178) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid
PubChem CID166279178
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C16H19F3N2O3/c17-13-3-1-2-12(10-13)11-21(7-4-14(22)23)15(24)20-8-5-16(18,19)6-9-20/h1-3,10H,4-9,11H2,(H,22,23)
InChIKeyYKAVOPPTZAOOMO-UHFFFAOYSA-N
XLogP2.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
(4,4-difluoropiperidin-1-yl)-[4-[(3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 110090792
3-[9H-fluoren-9-ylmethoxycarbonyl-[(3-fluorophenyl)methyl]amino]propanoic acid
CID 165469984
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
N-[(3-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 28802293
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]-(2-methylpropyl)amino]propanoic acid
CID 119190319
4-[(3-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutanoic acid
CID 651073
3-[ethyl-[3-(3-fluorophenyl)butanoyl]amino]propanoic acid
CID 119190914
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139
3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190073
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid (CID 166279178) is 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is YKAVOPPTZAOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c17-13-3-1-2-12(10-13)11-21(7-4-14(22)23)15(24)20-8-5-16(18,19)6-9-20/h1-3,10H,4-9,11H2,(H,22,23).
What are the key properties of 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid?
3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 344.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluoropiperidine-1-carbonyl)-[(3-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 166279178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).