tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate

C17H18ClF3N2O3 — CID 18386564

IUPACtert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H18ClF3N2O3/c1-15(2,3)26-14(24)23-12-9-22-13(18)8-11(12)16(25,17(19,20)21)7-6-10-4-5-10/h8-10,25H,4-5H2,1-3H3,(H,23,24)
InChIKeyYLIBYEXRDQYBGM-UHFFFAOYSA-N
MW390.79 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate

tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate (PubChem CID 18386564) has the molecular formula C17H18ClF3N2O3 and a molecular weight of 390.79 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate
PubChem CID18386564
Molecular FormulaC17H18ClF3N2O3
Molecular Weight390.79 g/mol
Exact Mass390.10
IUPAC Nametert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H18ClF3N2O3/c1-15(2,3)26-14(24)23-12-9-22-13(18)8-11(12)16(25,17(19,20)21)7-6-10-4-5-10/h8-10,25H,4-5H2,1-3H3,(H,23,24)
InChIKeyYLIBYEXRDQYBGM-UHFFFAOYSA-N
XLogP4.25
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.79
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate (CID 18386564) is tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(Cl)cc1C(O)(C#CC1CC1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate?
The InChIKey is YLIBYEXRDQYBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O3/c1-15(2,3)26-14(24)23-12-9-22-13(18)8-11(12)16(25,17(19,20)21)7-6-10-4-5-10/h8-10,25H,4-5H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate?
tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate has a molecular weight of 390.79 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-4-(4-cyclopropyl-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 18386564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).