1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

C16H20F2N2O3 — CID 122015342

IUPAC1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(F)(F)c1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H20F2N2O3/c1-16(17,18)13-6-4-11(5-7-13)9-19-15(23)20-8-2-3-12(10-20)14(21)22/h4-7,12H,2-3,8-10H2,1H3,(H,19,23)(H,21,22)
InChIKeySYRYTDHSVDHHLX-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.80
Rot. Bonds4

About 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid

1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122015342) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122015342
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC(F)(F)c1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H20F2N2O3/c1-16(17,18)13-6-4-11(5-7-13)9-19-15(23)20-8-2-3-12(10-20)14(21)22/h4-7,12H,2-3,8-10H2,1H3,(H,19,23)(H,21,22)
InChIKeySYRYTDHSVDHHLX-UHFFFAOYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
1-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000719
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-[(4-prop-2-enoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013875
1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122007451
(3S)-1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81119248
4-[[[(3S)-3-hydroxypiperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020589
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090866
1-[(3-methyl-4-phenylphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010900
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
(3S)-1-[(2-methyl-2-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 104864513

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid (CID 122015342) is 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is CC(F)(F)c1ccc(CNC(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SYRYTDHSVDHHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-16(17,18)13-6-4-11(5-7-13)9-19-15(23)20-8-2-3-12(10-20)14(21)22/h4-7,12H,2-3,8-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid?
1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1-difluoroethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122015342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).