(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N2O4 — CID 154887063

IUPAC(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)[C@H]1CN(C)CCN1CC1CCc2ccccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2.2C2HF3O2/c1-15(2)19-14-20(3)10-11-21(19)13-16-8-9-17-6-4-5-7-18(17)12-16;2*3-2(4,5)1(6)7/h4-7,15-16,19H,8-14H2,1-3H3;2*(H,6,7)/t16?,19-;;/m1../s1
InChIKeyCTBYIMMETQSBKU-LBPBRQPBSA-N
MW514.51 g/mol
LogP4.33
Rot. Bonds3

About (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887063) has the molecular formula C23H32F6N2O4 and a molecular weight of 514.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887063
Molecular FormulaC23H32F6N2O4
Molecular Weight514.51 g/mol
Exact Mass514.23
IUPAC Name(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)[C@H]1CN(C)CCN1CC1CCc2ccccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2.2C2HF3O2/c1-15(2)19-14-20(3)10-11-21(19)13-16-8-9-17-6-4-5-7-18(17)12-16;2*3-2(4,5)1(6)7/h4-7,15-16,19H,8-14H2,1-3H3;2*(H,6,7)/t16?,19-;;/m1../s1
InChIKeyCTBYIMMETQSBKU-LBPBRQPBSA-N
XLogP4.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Phenylcyclohexyl)piperazine;2,2,2-trifluoroacetic acid
CID 21182439
1-(3,3-Diphenylpropyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22254650
1-(3-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254657
2-[2-Methyl-4-[[2-phenyl-3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 68770039
2-[2-Methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 68773919
Acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
CID 143215770
Acetic acid;1-[1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidine
CID 143215790
2-[4-[[5-(2-Fluoropropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
CID 143215859
Acetic acid;1-[2-[2,5-bis(trifluoromethyl)phenyl]pentyl]piperidine;trifluoromethylbenzene
CID 143215885
1-(4-Methylcyclohexyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 90483952
4-[4-(1,2,3,4-Tetrahydronaphthalen-2-ylmethyl)piperazin-1-yl]butan-1-ol;bis(2,2,2-trifluoroacetic acid)
CID 154884418
1-(2,3-dihydro-1H-inden-2-ylmethyl)-4-(1-pyrrolidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154885793

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (CID 154887063) is (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is CC(C)[C@H]1CN(C)CCN1CC1CCc2ccccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CTBYIMMETQSBKU-LBPBRQPBSA-N. The full InChI is InChI=1S/C19H30N2.2C2HF3O2/c1-15(2)19-14-20(3)10-11-21(19)13-16-8-9-17-6-4-5-7-18(17)12-16;2*3-2(4,5)1(6)7/h4-7,15-16,19H,8-14H2,1-3H3;2*(H,6,7)/t16?,19-;;/m1../s1.
What are the key properties of (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
(2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 514.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).