[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

C32H36F3N3O4 — CID 68520081

IUPAC[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
SMILESCNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)O)c3cccc(F)c3-c3cc(C)ccc3F)C2)c(F)c1
InChIInChI=1S/C32H36F3N3O4/c1-20-9-12-26(33)24(16-20)29-25(7-3-8-27(29)34)32(42,13-5-14-37-31(40)41)22-6-4-15-38(19-22)30(39)23-11-10-21(18-36-2)17-28(23)35/h3,7-12,16-17,22,36-37,42H,4-6,13-15,18-19H2,1-2H3,(H,40,41)
InChIKeyXQEZASFLVXMDEV-UHFFFAOYSA-N
MW583.65 g/mol
LogP5.59
Rot. Bonds10

About [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68520081) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
PubChem CID68520081
Molecular FormulaC32H36F3N3O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC Name[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
SMILESCNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)O)c3cccc(F)c3-c3cc(C)ccc3F)C2)c(F)c1
InChIInChI=1S/C32H36F3N3O4/c1-20-9-12-26(33)24(16-20)29-25(7-3-8-27(29)34)32(42,13-5-14-37-31(40)41)22-6-4-15-38(19-22)30(39)23-11-10-21(18-36-2)17-28(23)35/h3,7-12,16-17,22,36-37,42H,4-6,13-15,18-19H2,1-2H3,(H,40,41)
InChIKeyXQEZASFLVXMDEV-UHFFFAOYSA-N
XLogP5.59
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
The IUPAC name of [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68520081) is [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
The canonical SMILES for [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is CNCc1ccc(C(=O)N2CCCC(C(O)(CCCNC(=O)O)c3cccc(F)c3-c3cc(C)ccc3F)C2)c(F)c1.
What is the InChIKey of [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
The InChIKey is XQEZASFLVXMDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-20-9-12-26(33)24(16-20)29-25(7-3-8-27(29)34)32(42,13-5-14-37-31(40)41)22-6-4-15-38(19-22)30(39)23-11-10-21(18-36-2)17-28(23)35/h3,7-12,16-17,22,36-37,42H,4-6,13-15,18-19H2,1-2H3,(H,40,41).
What are the key properties of [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?
[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 583.65 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68520081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).