prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate

C23H20FN3O4 — CID 89093642

IUPACprop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate
SMILESC=C(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ncc(CO)cc2F)cc1
InChIInChI=1S/C23H20FN3O4/c1-14(2)31-23(30)27-20-6-4-3-5-19(20)26-22(29)17-9-7-16(8-10-17)21-18(24)11-15(13-28)12-25-21/h3-12,28H,1,13H2,2H3,(H,26,29)(H,27,30)
InChIKeyUDYUMJPGMBOMEC-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.71
Rot. Bonds6

About prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate

prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate (PubChem CID 89093642) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate
PubChem CID89093642
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Nameprop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate
SMILESC=C(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ncc(CO)cc2F)cc1
InChIInChI=1S/C23H20FN3O4/c1-14(2)31-23(30)27-20-6-4-3-5-19(20)26-22(29)17-9-7-16(8-10-17)21-18(24)11-15(13-28)12-25-21/h3-12,28H,1,13H2,2H3,(H,26,29)(H,27,30)
InChIKeyUDYUMJPGMBOMEC-UHFFFAOYSA-N
XLogP4.71
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate (CID 89093642) is prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate is C=C(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ncc(CO)cc2F)cc1.
What is the InChIKey of prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is UDYUMJPGMBOMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-14(2)31-23(30)27-20-6-4-3-5-19(20)26-22(29)17-9-7-16(8-10-17)21-18(24)11-15(13-28)12-25-21/h3-12,28H,1,13H2,2H3,(H,26,29)(H,27,30).
What are the key properties of prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate?
prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 421.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[2-[[4-[3-fluoro-5-(hydroxymethyl)-2-pyridinyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 89093642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).