N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide

C16H28F3N3O2 — CID 87576807

IUPACN-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide
SMILESCCCCN(C(=O)C(F)(F)F)[C@@H]1CCCN(C(=O)CCCNC)C1
InChIInChI=1S/C16H28F3N3O2/c1-3-4-11-22(15(24)16(17,18)19)13-7-6-10-21(12-13)14(23)8-5-9-20-2/h13,20H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyMALXEHSPBGEDLY-CYBMUJFWSA-N
MW351.41 g/mol
LogP2.17
Rot. Bonds8

About N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide

N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide (PubChem CID 87576807) has the molecular formula C16H28F3N3O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide
PubChem CID87576807
Molecular FormulaC16H28F3N3O2
Molecular Weight351.41 g/mol
Exact Mass351.21
IUPAC NameN-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide
SMILESCCCCN(C(=O)C(F)(F)F)[C@@H]1CCCN(C(=O)CCCNC)C1
InChIInChI=1S/C16H28F3N3O2/c1-3-4-11-22(15(24)16(17,18)19)13-7-6-10-21(12-13)14(23)8-5-9-20-2/h13,20H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyMALXEHSPBGEDLY-CYBMUJFWSA-N
XLogP2.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide?
The IUPAC name of N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide (CID 87576807) is N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide is CCCCN(C(=O)C(F)(F)F)[C@@H]1CCCN(C(=O)CCCNC)C1.
What is the InChIKey of N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide?
The InChIKey is MALXEHSPBGEDLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28F3N3O2/c1-3-4-11-22(15(24)16(17,18)19)13-7-6-10-21(12-13)14(23)8-5-9-20-2/h13,20H,3-12H2,1-2H3/t13-/m1/s1.
What are the key properties of N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide?
N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide has a molecular weight of 351.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,2,2-trifluoro-N-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 87576807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).