(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide

C22H26FN3O3 — CID 54652183

IUPAC(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O3/c1-2-12-24-22(29)26-18(13-25-21(28)16-8-10-17(23)11-9-16)20(19(26)14-27)15-6-4-3-5-7-15/h3-11,18-20,27H,2,12-14H2,1H3,(H,24,29)(H,25,28)/t18-,19-,20-/m1/s1
InChIKeyMJDWAAMJSXRTDT-VAMGGRTRSA-N
MW399.47 g/mol
LogP2.50
Rot. Bonds7

About (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide

(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide (PubChem CID 54652183) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
PubChem CID54652183
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O3/c1-2-12-24-22(29)26-18(13-25-21(28)16-8-10-17(23)11-9-16)20(19(26)14-27)15-6-4-3-5-7-15/h3-11,18-20,27H,2,12-14H2,1H3,(H,24,29)(H,25,28)/t18-,19-,20-/m1/s1
InChIKeyMJDWAAMJSXRTDT-VAMGGRTRSA-N
XLogP2.50
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide (CID 54652183) is (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CNC(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
The InChIKey is MJDWAAMJSXRTDT-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-2-12-24-22(29)26-18(13-25-21(28)16-8-10-17(23)11-9-16)20(19(26)14-27)15-6-4-3-5-7-15/h3-11,18-20,27H,2,12-14H2,1H3,(H,24,29)(H,25,28)/t18-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide?
(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54652183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).