2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine

C26H28F3N7O2 — CID 142990746

IUPAC2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
SMILESCC1CCCN1c1nc(C2=CCC=C3OCOC3=C2)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H28F3N7O2/c1-17-5-4-10-36(17)25-32-22(18-6-2-8-20-21(15-18)38-16-37-20)31-24(33-25)35-13-11-34(12-14-35)23-19(26(27,28)29)7-3-9-30-23/h3,6-9,15,17H,2,4-5,10-14,16H2,1H3
InChIKeyAKNQBDNMVRGIRZ-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.16
Rot. Bonds4

About 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine

2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine (PubChem CID 142990746) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
PubChem CID142990746
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
SMILESCC1CCCN1c1nc(C2=CCC=C3OCOC3=C2)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C26H28F3N7O2/c1-17-5-4-10-36(17)25-32-22(18-6-2-8-20-21(15-18)38-16-37-20)31-24(33-25)35-13-11-34(12-14-35)23-19(26(27,28)29)7-3-9-30-23/h3,6-9,15,17H,2,4-5,10-14,16H2,1H3
InChIKeyAKNQBDNMVRGIRZ-UHFFFAOYSA-N
XLogP4.16
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?
The IUPAC name of 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine (CID 142990746) is 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine is CC1CCCN1c1nc(C2=CCC=C3OCOC3=C2)nc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?
The InChIKey is AKNQBDNMVRGIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-17-5-4-10-36(17)25-32-22(18-6-2-8-20-21(15-18)38-16-37-20)31-24(33-25)35-13-11-34(12-14-35)23-19(26(27,28)29)7-3-9-30-23/h3,6-9,15,17H,2,4-5,10-14,16H2,1H3.
What are the key properties of 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?
2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine has a molecular weight of 527.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-cyclohepta[d][1,3]dioxol-5-yl)-4-(2-methylpyrrolidin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 142990746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).