2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C22H31F2N3O3 — CID 70870337

IUPAC2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCCc1nc(N2CCCC(CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N3O3/c1-2-3-6-18-17(21(30)26-12-9-22(23,24)10-13-26)7-8-19(25-18)27-11-4-5-16(15-27)14-20(28)29/h7-8,16H,2-6,9-15H2,1H3,(H,28,29)
InChIKeyCAHJEZRBZMXEMQ-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.99
Rot. Bonds7

About 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 70870337) has the molecular formula C22H31F2N3O3 and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID70870337
Molecular FormulaC22H31F2N3O3
Molecular Weight423.50 g/mol
Exact Mass423.23
IUPAC Name2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCCc1nc(N2CCCC(CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N3O3/c1-2-3-6-18-17(21(30)26-12-9-22(23,24)10-13-26)7-8-19(25-18)27-11-4-5-16(15-27)14-20(28)29/h7-8,16H,2-6,9-15H2,1H3,(H,28,29)
InChIKeyCAHJEZRBZMXEMQ-UHFFFAOYSA-N
XLogP3.99
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 60165806
2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830684
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830609
1-(2-Methylpropyl)-7-phenyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 2451919
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111
2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanylpyridin-2-yl]piperidin-3-yl]acetic acid
CID 24948284
2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830732
(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146208819
(2S)-2-[(3,5-difluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146208954
(2S)-2-benzamido-4-[3,3-difluoro-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146209178
2-(3-Hydroxy-1,4'-bipiperidin-1'-yl)-6-(trifluoromethyl)nicotinamide
CID 70728786
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylamino)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162643260

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 70870337) is 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid is CCCCc1nc(N2CCCC(CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is CAHJEZRBZMXEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O3/c1-2-3-6-18-17(21(30)26-12-9-22(23,24)10-13-26)7-8-19(25-18)27-11-4-5-16(15-27)14-20(28)29/h7-8,16H,2-6,9-15H2,1H3,(H,28,29).
What are the key properties of 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 423.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-butyl-5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70870337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).