2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

C25H34F6N2O5 — CID 138677639

IUPAC2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(O)CN1CCC(CNC2CC2/C=C/c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O.2C2HF3O2/c1-21(2,24)16-23-12-10-18(11-13-23)15-22-20-14-19(20)9-8-17-6-4-3-5-7-17;2*3-2(4,5)1(6)7/h3-9,18-20,22,24H,10-16H2,1-2H3;2*(H,6,7)/b9-8+;;
InChIKeyMIRYSVSGUNQSTJ-YEUQMBKVSA-N
MW556.54 g/mol
LogP4.43
Rot. Bonds7

About 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)

2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 138677639) has the molecular formula C25H34F6N2O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID138677639
Molecular FormulaC25H34F6N2O5
Molecular Weight556.54 g/mol
Exact Mass556.24
IUPAC Name2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(O)CN1CCC(CNC2CC2/C=C/c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O.2C2HF3O2/c1-21(2,24)16-23-12-10-18(11-13-23)15-22-20-14-19(20)9-8-17-6-4-3-5-7-17;2*3-2(4,5)1(6)7/h3-9,18-20,22,24H,10-16H2,1-2H3;2*(H,6,7)/b9-8+;;
InChIKeyMIRYSVSGUNQSTJ-YEUQMBKVSA-N
XLogP4.43
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 138677639) is 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is CC(C)(O)CN1CCC(CNC2CC2/C=C/c2ccccc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MIRYSVSGUNQSTJ-YEUQMBKVSA-N. The full InChI is InChI=1S/C21H32N2O.2C2HF3O2/c1-21(2,24)16-23-12-10-18(11-13-23)15-22-20-14-19(20)9-8-17-6-4-3-5-7-17;2*3-2(4,5)1(6)7/h3-9,18-20,22,24H,10-16H2,1-2H3;2*(H,6,7)/b9-8+;;.
What are the key properties of 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)?
2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[[2-[(E)-2-phenylethenyl]cyclopropyl]amino]methyl]piperidin-1-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 138677639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).