2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid

C19H35F3N4O3 — CID 174766751

IUPAC2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)C(C)N1CCC(CN)CC1)N1CCC(CN)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H34N4O.C2HF3O2/c1-13(20-7-3-15(11-18)4-8-20)17(22)14(2)21-9-5-16(12-19)6-10-21;3-2(4,5)1(6)7/h13-16H,3-12,18-19H2,1-2H3;(H,6,7)
InChIKeyQJDCQMOPKSBYAT-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.31
Rot. Bonds6

About 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid

2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 174766751) has the molecular formula C19H35F3N4O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid
PubChem CID174766751
Molecular FormulaC19H35F3N4O3
Molecular Weight424.51 g/mol
Exact Mass424.27
IUPAC Name2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)C(C)N1CCC(CN)CC1)N1CCC(CN)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H34N4O.C2HF3O2/c1-13(20-7-3-15(11-18)4-8-20)17(22)14(2)21-9-5-16(12-19)6-10-21;3-2(4,5)1(6)7/h13-16H,3-12,18-19H2,1-2H3;(H,6,7)
InChIKeyQJDCQMOPKSBYAT-UHFFFAOYSA-N
XLogP1.31
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)piperidin-1-yl]-N-(2-methylbutan-2-yl)propanamide
CID 55210355
2-[4-(aminomethyl)piperidin-1-yl]-N-(2-methylbutan-2-yl)propanamide;hydrochloride
CID 119909909
1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone;hydrochloride
CID 54595642
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylpentanoic acid
CID 112709333
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
1-[4-(aminomethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 28706724
cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 68531631
2,4-bis[4-(2-aminoethyl)piperazin-1-yl]pentan-3-one
CID 151041941
3-[1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidin-4-yl]propanoic acid
CID 62216175
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924
2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
CID 174394805

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid (CID 174766751) is 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid is CC(C(=O)C(C)N1CCC(CN)CC1)N1CCC(CN)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QJDCQMOPKSBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O.C2HF3O2/c1-13(20-7-3-15(11-18)4-8-20)17(22)14(2)21-9-5-16(12-19)6-10-21;3-2(4,5)1(6)7/h13-16H,3-12,18-19H2,1-2H3;(H,6,7).
What are the key properties of 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid?
2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 424.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(aminomethyl)piperidin-1-yl]pentan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174766751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).