2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid

C22H26FN3O3 — CID 121413267

IUPAC2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1
InChIInChI=1S/C22H26FN3O3/c1-22(2,21(28)29)26-13-10-16(11-14-26)20(27)25-19(18-5-3-4-12-24-18)15-6-8-17(23)9-7-15/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyVRBMCKPOFBWLEM-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid

2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 121413267) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid
PubChem CID121413267
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1
InChIInChI=1S/C22H26FN3O3/c1-22(2,21(28)29)26-13-10-16(11-14-26)20(27)25-19(18-5-3-4-12-24-18)15-6-8-17(23)9-7-15/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyVRBMCKPOFBWLEM-UHFFFAOYSA-N
XLogP3.00
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-benzyl-4-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidine-1,4-dicarboxamide
CID 126475651
N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-1-[2-methyl-1-[(3Z)-penta-1,3-dien-2-yl]oxypropan-2-yl]piperidine-4-carboxamide
CID 121427398
N-[phenyl(pyridin-2-yl)methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 126475743
1-benzoyl-N-[phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 126471673
1-(2-phenoxyethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 137423471
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,4-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413281
trans-(1S,2S)-2-(4-fluorophenyl)-N-[(S)-phenyl(pyridin-2-yl)methyl]cyclopropane-1-carboxamide
CID 36951570
1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 134035144
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,6-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413311
N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 75371335
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 137423552
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid (CID 121413267) is 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)N1CCC(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CC1.
What is the InChIKey of 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid?
The InChIKey is VRBMCKPOFBWLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-22(2,21(28)29)26-13-10-16(11-14-26)20(27)25-19(18-5-3-4-12-24-18)15-6-8-17(23)9-7-15/h3-9,12,16,19H,10-11,13-14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid?
2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 399.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluorophenyl)-pyridin-2-ylmethyl]carbamoyl]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 121413267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).