2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide

C20H22F2N2O5 — CID 118988700

IUPAC2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide
SMILESO=C(NCCCC[C@@H](CO)NC(=O)c1c(O)cccc1F)c1c(O)cccc1F
InChIInChI=1S/C20H22F2N2O5/c21-13-6-3-8-15(26)17(13)19(28)23-10-2-1-5-12(11-25)24-20(29)18-14(22)7-4-9-16(18)27/h3-4,6-9,12,25-27H,1-2,5,10-11H2,(H,23,28)(H,24,29)/t12-/m0/s1
InChIKeyBFDDAVJOBQLIER-LBPRGKRZSA-N
MW408.40 g/mol
LogP2.07
Rot. Bonds9

About 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide

2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide (PubChem CID 118988700) has the molecular formula C20H22F2N2O5 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide
PubChem CID118988700
Molecular FormulaC20H22F2N2O5
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC Name2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide
SMILESO=C(NCCCC[C@@H](CO)NC(=O)c1c(O)cccc1F)c1c(O)cccc1F
InChIInChI=1S/C20H22F2N2O5/c21-13-6-3-8-15(26)17(13)19(28)23-10-2-1-5-12(11-25)24-20(29)18-14(22)7-4-9-16(18)27/h3-4,6-9,12,25-27H,1-2,5,10-11H2,(H,23,28)(H,24,29)/t12-/m0/s1
InChIKeyBFDDAVJOBQLIER-LBPRGKRZSA-N
XLogP2.07
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide?
The IUPAC name of 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide (CID 118988700) is 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide.
What is the SMILES notation for 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide?
The canonical SMILES for 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide is O=C(NCCCC[C@@H](CO)NC(=O)c1c(O)cccc1F)c1c(O)cccc1F.
What is the InChIKey of 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide?
The InChIKey is BFDDAVJOBQLIER-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22F2N2O5/c21-13-6-3-8-15(26)17(13)19(28)23-10-2-1-5-12(11-25)24-20(29)18-14(22)7-4-9-16(18)27/h3-4,6-9,12,25-27H,1-2,5,10-11H2,(H,23,28)(H,24,29)/t12-/m0/s1.
What are the key properties of 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide?
2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide has a molecular weight of 408.40 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(5S)-5-[(2-fluoro-6-hydroxybenzoyl)amino]-6-hydroxyhexyl]-6-hydroxybenzamide is sourced from PubChem (CID 118988700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).