(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine

C19H22F3N3O4 — CID 174523583

IUPAC(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@]1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)(F)c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C10H12F3N3.C9H10O4/c11-10(12,13)8-1-2-15-9(7-8)16-5-3-14-4-6-16;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-2,7,14H,3-6H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.0/s1
InChIKeyLGRTUGNHRAOCAY-NPULLEENSA-N
MW413.40 g/mol
LogP2.56
Rot. Bonds3

About (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine

(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 174523583) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID174523583
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESC[C@]1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)(F)c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C10H12F3N3.C9H10O4/c11-10(12,13)8-1-2-15-9(7-8)16-5-3-14-4-6-16;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-2,7,14H,3-6H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.0/s1
InChIKeyLGRTUGNHRAOCAY-NPULLEENSA-N
XLogP2.56
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 174523583) is (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine is C[C@]1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)(F)c1ccnc(N2CCNCC2)c1.
What is the InChIKey of (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is LGRTUGNHRAOCAY-NPULLEENSA-N. The full InChI is InChI=1S/C10H12F3N3.C9H10O4/c11-10(12,13)8-1-2-15-9(7-8)16-5-3-14-4-6-16;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1-2,7,14H,3-6H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)/t;9-/m.0/s1.
What are the key properties of (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 413.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 174523583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).