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

C29H34F2N2O5 — CID 54524252

IUPAC4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESCC(O)C(Oc1ccccc1F)N(C(C)CCc1ccc(C(N)=O)cc1)[C@H](Oc1ccccc1F)C(C)O
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-KUXIJUKQSA-N
MW528.60 g/mol
LogP4.26
Rot. Bonds13

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

4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (PubChem CID 54524252) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
PubChem CID54524252
Molecular FormulaC29H34F2N2O5
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESCC(O)C(Oc1ccccc1F)N(C(C)CCc1ccc(C(N)=O)cc1)[C@H](Oc1ccccc1F)C(C)O
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-KUXIJUKQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The IUPAC name of 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (CID 54524252) is 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The canonical SMILES for 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is CC(O)C(Oc1ccccc1F)N(C(C)CCc1ccc(C(N)=O)cc1)[C@H](Oc1ccccc1F)C(C)O.
What is the InChIKey of 4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The InChIKey is YRZRLBPTLIAJHJ-KUXIJUKQSA-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-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
4-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[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-[3-[[(1R)-1-(2-fluorophenoxy)-2-hydroxypropyl]-[1-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is sourced from PubChem (CID 54524252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).