3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

C22H29ClF3N3O5 — CID 146584362

IUPAC3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
SMILESCOCC(N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C22H29ClF3N3O5/c1-34-12-17(27)19(32)28-21(10-14-3-5-16(23)6-4-14)7-2-8-29(13-21)20(33)15(9-18(30)31)11-22(24,25)26/h3-6,15,17H,2,7-13,27H2,1H3,(H,28,32)(H,30,31)
InChIKeyJZRJAVMCZXVQLS-UHFFFAOYSA-N
MW507.94 g/mol
LogP2.38
Rot. Bonds10

About 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid

3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (PubChem CID 146584362) has the molecular formula C22H29ClF3N3O5 and a molecular weight of 507.94 g/mol. Its IUPAC name is 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
PubChem CID146584362
Molecular FormulaC22H29ClF3N3O5
Molecular Weight507.94 g/mol
Exact Mass507.17
IUPAC Name3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
SMILESCOCC(N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C22H29ClF3N3O5/c1-34-12-17(27)19(32)28-21(10-14-3-5-16(23)6-4-14)7-2-8-29(13-21)20(33)15(9-18(30)31)11-22(24,25)26/h3-6,15,17H,2,7-13,27H2,1H3,(H,28,32)(H,30,31)
InChIKeyJZRJAVMCZXVQLS-UHFFFAOYSA-N
XLogP2.38
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.94
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid (CID 146584362) is 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is COCC(N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is JZRJAVMCZXVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF3N3O5/c1-34-12-17(27)19(32)28-21(10-14-3-5-16(23)6-4-14)7-2-8-29(13-21)20(33)15(9-18(30)31)11-22(24,25)26/h3-6,15,17H,2,7-13,27H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid?
3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 507.94 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 146584362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).