4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid

C16H29F3N2O4 — CID 136576379

IUPAC4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(C(=O)O)N1CCC(NC(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H28N2O2.C2HF3O2/c1-10(2)9-13(14(17)18)16-7-5-12(6-8-16)15-11(3)4;3-2(4,5)1(6)7/h10-13,15H,5-9H2,1-4H3,(H,17,18);(H,6,7)
InChIKeyNVIZAKJILVYVRL-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.58
Rot. Bonds6

About 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid

4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 136576379) has the molecular formula C16H29F3N2O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID136576379
Molecular FormulaC16H29F3N2O4
Molecular Weight370.41 g/mol
Exact Mass370.21
IUPAC Name4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(C(=O)O)N1CCC(NC(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H28N2O2.C2HF3O2/c1-10(2)9-13(14(17)18)16-7-5-12(6-8-16)15-11(3)4;3-2(4,5)1(6)7/h10-13,15H,5-9H2,1-4H3,(H,17,18);(H,6,7)
InChIKeyNVIZAKJILVYVRL-UHFFFAOYSA-N
XLogP2.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid (CID 136576379) is 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid is CC(C)CC(C(=O)O)N1CCC(NC(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NVIZAKJILVYVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2.C2HF3O2/c1-10(2)9-13(14(17)18)16-7-5-12(6-8-16)15-11(3)4;3-2(4,5)1(6)7/h10-13,15H,5-9H2,1-4H3,(H,17,18);(H,6,7).
What are the key properties of 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid?
4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 370.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(propan-2-ylamino)piperidin-1-yl]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136576379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).