[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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Related Compounds

4-(4-cyanophenyl)-N-[4-[4-(2-ethenylphenyl)-4-hydroxypiperidin-1-yl]butyl]benzamide
CID 44529215
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-piperidin-3-ylacetyl)piperidin-3-yl]butyl]carbamate
CID 145963926
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamate
CID 145971817
methyl N-[4-[(3R)-1-(6-aminohexanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 145972774
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]butyl]carbamate
CID 145974481
US8609678, 3-(bis(4-fluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)-N-methylbenzamide [146]
CID 58536948
US8609678, 3-(bis(4-fluorophenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [145]
CID 58536956
US8609678, 4-(bis(4-fluoro-2-methylphenyl)(hydroxy)methyl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [138]
CID 87356182
US8609678, 3-(hydroxy(4-(7-(hydroxyamino)-7-oxoheptylcarbamoyl)phenyl)(phenyl)methyl)-N,N-dimethylbenzamide [154]
CID 87356233
[4-[[(1S)-1-hydroxy-1-phenylpropyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 44426514
[4-[[(1R)-1-hydroxy-1-phenylpropyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 44426515

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).