5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C19H26ClFN2O3 — CID 2810692

IUPAC5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H26ClFN2O3/c1-19(2,11-18(25)26)10-17(24)22-13-6-8-23(9-7-13)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXJWFDFXZWKCWEE-UHFFFAOYSA-N
MW384.88 g/mol
LogP3.45
Rot. Bonds7

About 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2810692) has the molecular formula C19H26ClFN2O3 and a molecular weight of 384.88 g/mol. Its IUPAC name is 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2810692
Molecular FormulaC19H26ClFN2O3
Molecular Weight384.88 g/mol
Exact Mass384.16
IUPAC Name5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H26ClFN2O3/c1-19(2,11-18(25)26)10-17(24)22-13-6-8-23(9-7-13)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXJWFDFXZWKCWEE-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

2-(1-(2-(2-Chloro-4-fluorobenzylamino)-2-oxoethyl)cyclopentyl)acetic acid
CID 45269801
2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293610
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[(1-hexylpiperidin-4-yl)carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293644
2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293699
1-[(2-chlorophenyl)methyl]-3-methyl-N-propylpiperidine-3-carboxamide
CID 49795333
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
CID 3042476
2-[1-[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 45268068
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
CID 156601731
5-[(4-Chlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 2732317
5-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 2810275
(4aS*,8aR*)-6-(2-chloro-6-fluoro-3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56905795
(3S*,5R*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid
CID 56911755

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 2810692) is 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is XJWFDFXZWKCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O3/c1-19(2,11-18(25)26)10-17(24)22-13-6-8-23(9-7-13)12-14-15(20)4-3-5-16(14)21/h3-5,13H,6-12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 384.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2810692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).