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

C29H34F2N2O5 — CID 67905893

IUPAC4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(C[C@H](O)COc1ccccc1F)C[C@H](O)COc1ccccc1F
InChIInChI=1S/C29H34F2N2O5/c1-20(10-11-21-12-14-22(15-13-21)29(32)36)33(16-23(34)18-37-27-8-4-2-6-25(27)30)17-24(35)19-38-28-9-5-3-7-26(28)31/h2-9,12-15,20,23-24,34-35H,10-11,16-19H2,1H3,(H2,32,36)/t20-,23+,24+/m1/s1
InChIKeySNKCXCDFSFASFA-QDSKXPNFSA-N
MW528.60 g/mol
LogP3.57
Rot. Bonds15

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

4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (PubChem CID 67905893) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
PubChem CID67905893
Molecular FormulaC29H34F2N2O5
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(C[C@H](O)COc1ccccc1F)C[C@H](O)COc1ccccc1F
InChIInChI=1S/C29H34F2N2O5/c1-20(10-11-21-12-14-22(15-13-21)29(32)36)33(16-23(34)18-37-27-8-4-2-6-25(27)30)17-24(35)19-38-28-9-5-3-7-26(28)31/h2-9,12-15,20,23-24,34-35H,10-11,16-19H2,1H3,(H2,32,36)/t20-,23+,24+/m1/s1
InChIKeySNKCXCDFSFASFA-QDSKXPNFSA-N
XLogP3.57
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The IUPAC name of 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (CID 67905893) is 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The canonical SMILES for 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is C[C@H](CCc1ccc(C(N)=O)cc1)N(C[C@H](O)COc1ccccc1F)C[C@H](O)COc1ccccc1F.
What is the InChIKey of 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The InChIKey is SNKCXCDFSFASFA-QDSKXPNFSA-N. The full InChI is InChI=1S/C29H34F2N2O5/c1-20(10-11-21-12-14-22(15-13-21)29(32)36)33(16-23(34)18-37-27-8-4-2-6-25(27)30)17-24(35)19-38-28-9-5-3-7-26(28)31/h2-9,12-15,20,23-24,34-35H,10-11,16-19H2,1H3,(H2,32,36)/t20-,23+,24+/m1/s1.
What are the key properties of 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide has a molecular weight of 528.60 g/mol, XLogP of 3.57, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[bis[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is sourced from PubChem (CID 67905893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).