1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

C23H31F6N3O2 — CID 122549373

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCCC[C@H]1C
InChIInChI=1S/C23H31F6N3O2/c1-16-6-3-4-9-32(16)15-19-8-5-7-18(17(19)2)14-30-10-12-31(13-11-30)21(33)34-20(22(24,25)26)23(27,28)29/h5,7-8,16,20H,3-4,6,9-15H2,1-2H3/t16-/m1/s1
InChIKeyLRNBAYCZBXMAGU-MRXNPFEDSA-N
MW495.51 g/mol
LogP5.12
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122549373) has the molecular formula C23H31F6N3O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID122549373
Molecular FormulaC23H31F6N3O2
Molecular Weight495.51 g/mol
Exact Mass495.23
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCCC[C@H]1C
InChIInChI=1S/C23H31F6N3O2/c1-16-6-3-4-9-32(16)15-19-8-5-7-18(17(19)2)14-30-10-12-31(13-11-30)21(33)34-20(22(24,25)26)23(27,28)29/h5,7-8,16,20H,3-4,6,9-15H2,1-2H3/t16-/m1/s1
InChIKeyLRNBAYCZBXMAGU-MRXNPFEDSA-N
XLogP5.12
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
ethyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 70683581
US10030020, Example 162
CID 132114524
US10030020, Example 163
CID 132114547
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 152
CID 132114588
US10030020, Example 148
CID 132114605
US10030020, Example 160
CID 132114666

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 122549373) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCCC[C@H]1C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is LRNBAYCZBXMAGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31F6N3O2/c1-16-6-3-4-9-32(16)15-19-8-5-7-18(17(19)2)14-30-10-12-31(13-11-30)21(33)34-20(22(24,25)26)23(27,28)29/h5,7-8,16,20H,3-4,6,9-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122549373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).