[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

C19H22ClF3N4O3 — CID 118249912

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)OC2CCCN(c3ncc(C(F)(F)F)cc3Cl)C2)no1
InChIInChI=1S/C19H22ClF3N4O3/c1-18(2,3)14-8-15(26-30-14)25-17(28)29-12-5-4-6-27(10-12)16-13(20)7-11(9-24-16)19(21,22)23/h7-9,12H,4-6,10H2,1-3H3,(H,25,26,28)
InChIKeyCKRLDRKOUXEAAZ-UHFFFAOYSA-N
MW446.86 g/mol
LogP5.26
Rot. Bonds3

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (PubChem CID 118249912) has the molecular formula C19H22ClF3N4O3 and a molecular weight of 446.86 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
PubChem CID118249912
Molecular FormulaC19H22ClF3N4O3
Molecular Weight446.86 g/mol
Exact Mass446.13
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)OC2CCCN(c3ncc(C(F)(F)F)cc3Cl)C2)no1
InChIInChI=1S/C19H22ClF3N4O3/c1-18(2,3)14-8-15(26-30-14)25-17(28)29-12-5-4-6-27(10-12)16-13(20)7-11(9-24-16)19(21,22)23/h7-9,12H,4-6,10H2,1-3H3,(H,25,26,28)
InChIKeyCKRLDRKOUXEAAZ-UHFFFAOYSA-N
XLogP5.26
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate (CID 118249912) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is CC(C)(C)c1cc(NC(=O)OC2CCCN(c3ncc(C(F)(F)F)cc3Cl)C2)no1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?
The InChIKey is CKRLDRKOUXEAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O3/c1-18(2,3)14-8-15(26-30-14)25-17(28)29-12-5-4-6-27(10-12)16-13(20)7-11(9-24-16)19(21,22)23/h7-9,12H,4-6,10H2,1-3H3,(H,25,26,28).
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate has a molecular weight of 446.86 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate is sourced from PubChem (CID 118249912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).