tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate

C25H26ClF3N6O2 — CID 162603890

IUPACtert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H26ClF3N6O2/c1-24(2,3)37-23(36)33-16-7-10-35(11-8-16)20-14-32-22(19-5-4-15(12-31-19)25(27,28)29)21(34-20)17-6-9-30-13-18(17)26/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,33,36)
InChIKeyUZTDUMNKTFHITA-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate (PubChem CID 162603890) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate
PubChem CID162603890
Molecular FormulaC25H26ClF3N6O2
Molecular Weight534.97 g/mol
Exact Mass534.18
IUPAC Nametert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C25H26ClF3N6O2/c1-24(2,3)37-23(36)33-16-7-10-35(11-8-16)20-14-32-22(19-5-4-15(12-31-19)25(27,28)29)21(34-20)17-6-9-30-13-18(17)26/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,33,36)
InChIKeyUZTDUMNKTFHITA-UHFFFAOYSA-N
XLogP5.77
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate (CID 162603890) is tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cnc(-c3ccc(C(F)(F)F)cn3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is UZTDUMNKTFHITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c1-24(2,3)37-23(36)33-16-7-10-35(11-8-16)20-14-32-22(19-5-4-15(12-31-19)25(27,28)29)21(34-20)17-6-9-30-13-18(17)26/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 534.97 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(3-chloro-4-pyridinyl)-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 162603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).