benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate

C17H18ClFN2O4 — CID 171889528

IUPACbenzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)ncc1Cl)OCc1ccccc1
InChIInChI=1S/C17H18ClFN2O4/c18-13-9-21-15(19)8-12(13)16(23)14(22)6-7-20-17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,14,16,22-23H,6-7,10H2,(H,20,24)
InChIKeyANJYOOAZGVMEIL-UHFFFAOYSA-N
MW368.79 g/mol
LogP2.58
Rot. Bonds7

About benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889528) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889528
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Namebenzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(F)ncc1Cl)OCc1ccccc1
InChIInChI=1S/C17H18ClFN2O4/c18-13-9-21-15(19)8-12(13)16(23)14(22)6-7-20-17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,14,16,22-23H,6-7,10H2,(H,20,24)
InChIKeyANJYOOAZGVMEIL-UHFFFAOYSA-N
XLogP2.58
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171889528) is benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cc(F)ncc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is ANJYOOAZGVMEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c18-13-9-21-15(19)8-12(13)16(23)14(22)6-7-20-17(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,14,16,22-23H,6-7,10H2,(H,20,24).
What are the key properties of benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 368.79 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).