2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid

C47H63F3N12O3 — CID 174472366

IUPAC2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
SMILESNCC1(c2ccccc2)CCN(C(CN2CCN(c3cnccn3)CC2)C(=O)C(CN2CCN(c3cnccn3)CC2)N2CCC(CN)(c3ccccc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H62N12O.C2HF3O2/c46-35-44(37-7-3-1-4-8-37)11-19-54(20-12-44)39(33-52-23-27-56(28-24-52)41-31-48-15-17-50-41)43(58)40(34-53-25-29-57(30-26-53)42-32-49-16-18-51-42)55-21-13-45(36-47,14-22-55)38-9-5-2-6-10-38;3-2(4,5)1(6)7/h1-10,15-18,31-32,39-40H,11-14,19-30,33-36,46-47H2;(H,6,7)
InChIKeyHTPFLYQCUFAEEO-UHFFFAOYSA-N
MW901.10 g/mol
LogP3.14
Rot. Bonds14

About 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid

2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 174472366) has the molecular formula C47H63F3N12O3 and a molecular weight of 901.10 g/mol. Its IUPAC name is 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
PubChem CID174472366
Molecular FormulaC47H63F3N12O3
Molecular Weight901.10 g/mol
Exact Mass900.51
IUPAC Name2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid
SMILESNCC1(c2ccccc2)CCN(C(CN2CCN(c3cnccn3)CC2)C(=O)C(CN2CCN(c3cnccn3)CC2)N2CCC(CN)(c3ccccc3)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C45H62N12O.C2HF3O2/c46-35-44(37-7-3-1-4-8-37)11-19-54(20-12-44)39(33-52-23-27-56(28-24-52)41-31-48-15-17-50-41)43(58)40(34-53-25-29-57(30-26-53)42-32-49-16-18-51-42)55-21-13-45(36-47,14-22-55)38-9-5-2-6-10-38;3-2(4,5)1(6)7/h1-10,15-18,31-32,39-40H,11-14,19-30,33-36,46-47H2;(H,6,7)
InChIKeyHTPFLYQCUFAEEO-UHFFFAOYSA-N
XLogP3.14
TPSA177.41 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.10
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

2,4-bis[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one
CID 151906195
2-[4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(4-pyrazin-2-ylpiperazin-1-yl)propanal
CID 174485803
2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 154886466
3-[2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-2H-indazole;bis(2,2,2-trifluoroacetic acid)
CID 171687033
2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171321346
[1-[2-(4-pyrazin-2-ylpiperazin-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-yl]methyl carbamate
CID 91539116
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
(1-imidazo[2,1-b][1,3]thiazol-5-ylsulfonyl-4-phenylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 166305256
1-ethyl-8-pyrazin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692393
2-(4-pyrazin-2-ylpiperazin-1-yl)-1-[4-[(pyridin-2-ylmethylamino)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 67543908
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
N-methyl-N-phenyl-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167870

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid (CID 174472366) is 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid is NCC1(c2ccccc2)CCN(C(CN2CCN(c3cnccn3)CC2)C(=O)C(CN2CCN(c3cnccn3)CC2)N2CCC(CN)(c3ccccc3)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is HTPFLYQCUFAEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N12O.C2HF3O2/c46-35-44(37-7-3-1-4-8-37)11-19-54(20-12-44)39(33-52-23-27-56(28-24-52)41-31-48-15-17-50-41)43(58)40(34-53-25-29-57(30-26-53)42-32-49-16-18-51-42)55-21-13-45(36-47,14-22-55)38-9-5-2-6-10-38;3-2(4,5)1(6)7/h1-10,15-18,31-32,39-40H,11-14,19-30,33-36,46-47H2;(H,6,7).
What are the key properties of 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid?
2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 901.10 g/mol, XLogP of 3.14, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(aminomethyl)-4-phenylpiperidin-1-yl]-1,5-bis(4-pyrazin-2-ylpiperazin-1-yl)pentan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174472366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).