ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

C26H31F3N4O5 — CID 3872183

IUPACethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cc(C)oc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C26H31F3N4O5/c1-4-37-25(36)33-13-11-32(12-14-33)23(34)19-6-5-16(2)30-21(19)18-7-9-31(10-8-18)24(35)20-15-17(3)38-22(20)26(27,28)29/h5-6,15,18H,4,7-14H2,1-3H3
InChIKeyRZIQNXMXPIVMTG-UHFFFAOYSA-N
MW536.55 g/mol
LogP4.24
Rot. Bonds4

About ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 3872183) has the molecular formula C26H31F3N4O5 and a molecular weight of 536.55 g/mol. Its IUPAC name is ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID3872183
Molecular FormulaC26H31F3N4O5
Molecular Weight536.55 g/mol
Exact Mass536.22
IUPAC Nameethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cc(C)oc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C26H31F3N4O5/c1-4-37-25(36)33-13-11-32(12-14-33)23(34)19-6-5-16(2)30-21(19)18-7-9-31(10-8-18)24(35)20-15-17(3)38-22(20)26(27,28)29/h5-6,15,18H,4,7-14H2,1-3H3
InChIKeyRZIQNXMXPIVMTG-UHFFFAOYSA-N
XLogP4.24
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 3872183) is ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C)nc2C2CCN(C(=O)c3cc(C)oc3C(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is RZIQNXMXPIVMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-4-37-25(36)33-13-11-32(12-14-33)23(34)19-6-5-16(2)30-21(19)18-7-9-31(10-8-18)24(35)20-15-17(3)38-22(20)26(27,28)29/h5-6,15,18H,4,7-14H2,1-3H3.
What are the key properties of ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 536.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-methyl-2-[1-[5-methyl-2-(trifluoromethyl)furan-3-carbonyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3872183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).