4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide

C29H34F2N2O5 — CID 67905891

IUPAC4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESCC(O)C(Oc1ccccc1F)N(C(Oc1ccccc1F)C(C)O)[C@H](C)CCc1ccc(C(N)=O)cc1
InChIInChI=1S/C29H34F2N2O5/c1-18(12-13-21-14-16-22(17-15-21)27(32)36)33(28(19(2)34)37-25-10-6-4-8-23(25)30)29(20(3)35)38-26-11-7-5-9-24(26)31/h4-11,14-20,28-29,34-35H,12-13H2,1-3H3,(H2,32,36)/t18-,19?,20?,28?,29?/m1/s1
InChIKeyYRZRLBPTLIAJHJ-FMHUSIAOSA-N
MW528.60 g/mol
LogP4.26
Rot. Bonds13

About 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide

4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (PubChem CID 67905891) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
PubChem CID67905891
Molecular FormulaC29H34F2N2O5
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESCC(O)C(Oc1ccccc1F)N(C(Oc1ccccc1F)C(C)O)[C@H](C)CCc1ccc(C(N)=O)cc1
InChIInChI=1S/C29H34F2N2O5/c1-18(12-13-21-14-16-22(17-15-21)27(32)36)33(28(19(2)34)37-25-10-6-4-8-23(25)30)29(20(3)35)38-26-11-7-5-9-24(26)31/h4-11,14-20,28-29,34-35H,12-13H2,1-3H3,(H2,32,36)/t18-,19?,20?,28?,29?/m1/s1
InChIKeyYRZRLBPTLIAJHJ-FMHUSIAOSA-N
XLogP4.26
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(3R)-3-[[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
CID 67928254
(2S)-2-(2-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]butanamide
CID 99817878
2-(2-fluorophenoxy)-N-[2-(4-fluorophenyl)ethyl]butanamide
CID 133211109
4-[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]oxybenzamide
CID 112778533
4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
CID 67933175
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
4-(2-phenylethyl)benzamide
CID 23130460
2-(2-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195433
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
4-[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl]oxybenzamide
CID 31017501
2-(2-fluorophenyl)-1-(4-propylphenyl)ethanone
CID 43338005
(2-fluorophenyl) 2-methylpentanoate
CID 78777060

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The IUPAC name of 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (CID 67905891) is 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The canonical SMILES for 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is CC(O)C(Oc1ccccc1F)N(C(Oc1ccccc1F)C(C)O)[C@H](C)CCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The InChIKey is YRZRLBPTLIAJHJ-FMHUSIAOSA-N. The full InChI is InChI=1S/C29H34F2N2O5/c1-18(12-13-21-14-16-22(17-15-21)27(32)36)33(28(19(2)34)37-25-10-6-4-8-23(25)30)29(20(3)35)38-26-11-7-5-9-24(26)31/h4-11,14-20,28-29,34-35H,12-13H2,1-3H3,(H2,32,36)/t18-,19?,20?,28?,29?/m1/s1.
What are the key properties of 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide has a molecular weight of 528.60 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[bis[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is sourced from PubChem (CID 67905891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).