methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate

C21H21F4N3O3 — CID 579748

IUPACmethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)(N1CCCCC1c1cccnc1)C(F)(F)F
InChIInChI=1S/C21H21F4N3O3/c1-31-19(30)20(21(23,24)25,27-18(29)14-7-9-16(22)10-8-14)28-12-3-2-6-17(28)15-5-4-11-26-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,27,29)
InChIKeyKOIGZVNYTWEXJJ-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.61
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate

methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate (PubChem CID 579748) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate
PubChem CID579748
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Namemethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate
SMILESCOC(=O)C(NC(=O)c1ccc(F)cc1)(N1CCCCC1c1cccnc1)C(F)(F)F
InChIInChI=1S/C21H21F4N3O3/c1-31-19(30)20(21(23,24)25,27-18(29)14-7-9-16(22)10-8-14)28-12-3-2-6-17(28)15-5-4-11-26-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,27,29)
InChIKeyKOIGZVNYTWEXJJ-UHFFFAOYSA-N
XLogP3.61
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate (CID 579748) is methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate is COC(=O)C(NC(=O)c1ccc(F)cc1)(N1CCCCC1c1cccnc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate?
The InChIKey is KOIGZVNYTWEXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c1-31-19(30)20(21(23,24)25,27-18(29)14-7-9-16(22)10-8-14)28-12-3-2-6-17(28)15-5-4-11-26-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,27,29).
What are the key properties of methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate?
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate has a molecular weight of 439.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate is sourced from PubChem (CID 579748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).