2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione

C29H21ClF3N5O2 — CID 71199957

IUPAC2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C29H21ClF3N5O2/c30-23-15-34-12-9-22(23)26-25(17-5-7-18(8-6-17)29(31,32)33)35-16-24(36-26)37-13-10-19(11-14-37)38-27(39)20-3-1-2-4-21(20)28(38)40/h1-9,12,15-16,19H,10-11,13-14H2
InChIKeyIKCWGHJJUJFDFW-UHFFFAOYSA-N
MW563.97 g/mol
LogP6.14
Rot. Bonds4

About 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione

2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione (PubChem CID 71199957) has the molecular formula C29H21ClF3N5O2 and a molecular weight of 563.97 g/mol. Its IUPAC name is 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
PubChem CID71199957
Molecular FormulaC29H21ClF3N5O2
Molecular Weight563.97 g/mol
Exact Mass563.13
IUPAC Name2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C29H21ClF3N5O2/c30-23-15-34-12-9-22(23)26-25(17-5-7-18(8-6-17)29(31,32)33)35-16-24(36-26)37-13-10-19(11-14-37)38-27(39)20-3-1-2-4-21(20)28(38)40/h1-9,12,15-16,19H,10-11,13-14H2
InChIKeyIKCWGHJJUJFDFW-UHFFFAOYSA-N
XLogP6.14
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione (CID 71199957) is 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is IKCWGHJJUJFDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5O2/c30-23-15-34-12-9-22(23)26-25(17-5-7-18(8-6-17)29(31,32)33)35-16-24(36-26)37-13-10-19(11-14-37)38-27(39)20-3-1-2-4-21(20)28(38)40/h1-9,12,15-16,19H,10-11,13-14H2.
What are the key properties of 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione?
2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 563.97 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 71199957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).