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

C18H18ClF3N2O4 — CID 171889085

IUPACbenzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(C(F)(F)F)cnc1Cl)OCc1ccccc1
InChIInChI=1S/C18H18ClF3N2O4/c19-16-13(8-12(9-24-16)18(20,21)22)15(26)14(25)6-7-23-17(27)28-10-11-4-2-1-3-5-11/h1-5,8-9,14-15,25-26H,6-7,10H2,(H,23,27)
InChIKeyFJZUENNQRGSLBF-UHFFFAOYSA-N
MW418.80 g/mol
LogP3.46
Rot. Bonds7

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

benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171889085) has the molecular formula C18H18ClF3N2O4 and a molecular weight of 418.80 g/mol. Its IUPAC name is benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171889085
Molecular FormulaC18H18ClF3N2O4
Molecular Weight418.80 g/mol
Exact Mass418.09
IUPAC Namebenzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cc(C(F)(F)F)cnc1Cl)OCc1ccccc1
InChIInChI=1S/C18H18ClF3N2O4/c19-16-13(8-12(9-24-16)18(20,21)22)15(26)14(25)6-7-23-17(27)28-10-11-4-2-1-3-5-11/h1-5,8-9,14-15,25-26H,6-7,10H2,(H,23,27)
InChIKeyFJZUENNQRGSLBF-UHFFFAOYSA-N
XLogP3.46
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171888831
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887900
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
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-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171889301

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate (CID 171889085) is benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cc(C(F)(F)F)cnc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is FJZUENNQRGSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O4/c19-16-13(8-12(9-24-16)18(20,21)22)15(26)14(25)6-7-23-17(27)28-10-11-4-2-1-3-5-11/h1-5,8-9,14-15,25-26H,6-7,10H2,(H,23,27).
What are the key properties of benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 418.80 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).