benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate

C18H19F3N2O4 — CID 171888831

IUPACbenzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(C(F)(F)F)cn1)OCc1ccccc1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-6-7-14(23-10-13)16(25)15(24)8-9-22-17(26)27-11-12-4-2-1-3-5-12/h1-7,10,15-16,24-25H,8-9,11H2,(H,22,26)
InChIKeyWWPHXLMMYIVSOB-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.81
Rot. Bonds7

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

benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate (PubChem CID 171888831) has the molecular formula C18H19F3N2O4 and a molecular weight of 384.35 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
PubChem CID171888831
Molecular FormulaC18H19F3N2O4
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Namebenzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(C(F)(F)F)cn1)OCc1ccccc1
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)13-6-7-14(23-10-13)16(25)15(24)8-9-22-17(26)27-11-12-4-2-1-3-5-12/h1-7,10,15-16,24-25H,8-9,11H2,(H,22,26)
InChIKeyWWPHXLMMYIVSOB-UHFFFAOYSA-N
XLogP2.81
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085
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-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-2-carboxylic acid
CID 171888514
benzyl N-[4-[3-formyl-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171889301
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366
benzyl N-[4-(6-acetyl-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888546

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate (CID 171888831) is benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate is O=C(NCCC(O)C(O)c1ccc(C(F)(F)F)cn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate?
The InChIKey is WWPHXLMMYIVSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)13-6-7-14(23-10-13)16(25)15(24)8-9-22-17(26)27-11-12-4-2-1-3-5-12/h1-7,10,15-16,24-25H,8-9,11H2,(H,22,26).
What are the key properties of benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate has a molecular weight of 384.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate is sourced from PubChem (CID 171888831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).