N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid

C17H26F3N3O5 — CID 175818543

IUPACN-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)C(=O)NCC1CC1)N(C=O)CC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3.C2HF3O2/c1-11(14(20)15(21)17-8-12-2-3-12)18(10-19)9-13-4-6-16-7-5-13;3-2(4,5)1(6)7/h10-13,16H,2-9H2,1H3,(H,17,21);(H,6,7)
InChIKeyPUYZLCMTADUJEO-UHFFFAOYSA-N
MW409.41 g/mol
LogP0.56
Rot. Bonds8

About N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid (PubChem CID 175818543) has the molecular formula C17H26F3N3O5 and a molecular weight of 409.41 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid
PubChem CID175818543
Molecular FormulaC17H26F3N3O5
Molecular Weight409.41 g/mol
Exact Mass409.18
IUPAC NameN-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid
SMILESCC(C(=O)C(=O)NCC1CC1)N(C=O)CC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3.C2HF3O2/c1-11(14(20)15(21)17-8-12-2-3-12)18(10-19)9-13-4-6-16-7-5-13;3-2(4,5)1(6)7/h10-13,16H,2-9H2,1H3,(H,17,21);(H,6,7)
InChIKeyPUYZLCMTADUJEO-UHFFFAOYSA-N
XLogP0.56
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid (CID 175818543) is N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid is CC(C(=O)C(=O)NCC1CC1)N(C=O)CC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PUYZLCMTADUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.C2HF3O2/c1-11(14(20)15(21)17-8-12-2-3-12)18(10-19)9-13-4-6-16-7-5-13;3-2(4,5)1(6)7/h10-13,16H,2-9H2,1H3,(H,17,21);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.41 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[formyl(piperidin-4-ylmethyl)amino]-2-oxobutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175818543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).