8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline

C20H21F6N5 — CID 134561959

IUPAC8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1
InChIInChI=1S/C20H21F6N5/c1-12-10-31(7-5-27-12)17-3-2-16(19(21,22)23)14-4-6-30(11-15(14)17)13-8-28-18(29-9-13)20(24,25)26/h2-3,8-9,12,27H,4-7,10-11H2,1H3/t12-/m1/s1
InChIKeyZNROPTWCCQUUKM-GFCCVEGCSA-N
MW445.41 g/mol
LogP3.88
Rot. Bonds2

About 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline

8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134561959) has the molecular formula C20H21F6N5 and a molecular weight of 445.41 g/mol. Its IUPAC name is 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID134561959
Molecular FormulaC20H21F6N5
Molecular Weight445.41 g/mol
Exact Mass445.17
IUPAC Name8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1
InChIInChI=1S/C20H21F6N5/c1-12-10-31(7-5-27-12)17-3-2-16(19(21,22)23)14-4-6-30(11-15(14)17)13-8-28-18(29-9-13)20(24,25)26/h2-3,8-9,12,27H,4-7,10-11H2,1H3/t12-/m1/s1
InChIKeyZNROPTWCCQUUKM-GFCCVEGCSA-N
XLogP3.88
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline (CID 134561959) is 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1.
What is the InChIKey of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZNROPTWCCQUUKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21F6N5/c1-12-10-31(7-5-27-12)17-3-2-16(19(21,22)23)14-4-6-30(11-15(14)17)13-8-28-18(29-9-13)20(24,25)26/h2-3,8-9,12,27H,4-7,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 445.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134561959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).