propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate

C19H28F3N3O2 — CID 134340637

IUPACpropan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate
SMILESC=C1C=C(C(=O)OC(C)C)C(C)=C(C(C)N2CCN(CC(F)(F)F)CC2)N1
InChIInChI=1S/C19H28F3N3O2/c1-12(2)27-18(26)16-10-13(3)23-17(14(16)4)15(5)25-8-6-24(7-9-25)11-19(20,21)22/h10,12,15,23H,3,6-9,11H2,1-2,4-5H3
InChIKeyBTCRYKVLBJCQRB-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.82
Rot. Bonds5

About propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate

propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate (PubChem CID 134340637) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate
PubChem CID134340637
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Namepropan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate
SMILESC=C1C=C(C(=O)OC(C)C)C(C)=C(C(C)N2CCN(CC(F)(F)F)CC2)N1
InChIInChI=1S/C19H28F3N3O2/c1-12(2)27-18(26)16-10-13(3)23-17(14(16)4)15(5)25-8-6-24(7-9-25)11-19(20,21)22/h10,12,15,23H,3,6-9,11H2,1-2,4-5H3
InChIKeyBTCRYKVLBJCQRB-UHFFFAOYSA-N
XLogP2.82
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate (CID 134340637) is propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate is C=C1C=C(C(=O)OC(C)C)C(C)=C(C(C)N2CCN(CC(F)(F)F)CC2)N1.
What is the InChIKey of propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate?
The InChIKey is BTCRYKVLBJCQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2/c1-12(2)27-18(26)16-10-13(3)23-17(14(16)4)15(5)25-8-6-24(7-9-25)11-19(20,21)22/h10,12,15,23H,3,6-9,11H2,1-2,4-5H3.
What are the key properties of propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate?
propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate has a molecular weight of 387.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-6-methylidene-2-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-1H-pyridine-4-carboxylate is sourced from PubChem (CID 134340637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).