3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine

C21H16ClF5N4 — CID 89365417

IUPAC3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine
SMILESFC1(F)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C21H16ClF5N4/c22-16-11-28-8-5-15(16)19-18(13-1-3-14(4-2-13)21(25,26)27)29-12-17(30-19)31-9-6-20(23,24)7-10-31/h1-5,8,11-12H,6-7,9-10H2
InChIKeyUYKWDTGYHVAYTE-UHFFFAOYSA-N
MW454.83 g/mol
LogP6.11
Rot. Bonds3

About 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine

3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 89365417) has the molecular formula C21H16ClF5N4 and a molecular weight of 454.83 g/mol. Its IUPAC name is 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Name3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine
PubChem CID89365417
Molecular FormulaC21H16ClF5N4
Molecular Weight454.83 g/mol
Exact Mass454.10
IUPAC Name3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine
SMILESFC1(F)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C21H16ClF5N4/c22-16-11-28-8-5-15(16)19-18(13-1-3-14(4-2-13)21(25,26)27)29-12-17(30-19)31-9-6-20(23,24)7-10-31/h1-5,8,11-12H,6-7,9-10H2
InChIKeyUYKWDTGYHVAYTE-UHFFFAOYSA-N
XLogP6.11
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine (CID 89365417) is 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine is FC1(F)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is UYKWDTGYHVAYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF5N4/c22-16-11-28-8-5-15(16)19-18(13-1-3-14(4-2-13)21(25,26)27)29-12-17(30-19)31-9-6-20(23,24)7-10-31/h1-5,8,11-12H,6-7,9-10H2.
What are the key properties of 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine?
3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 454.83 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 89365417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).