3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide

C18H20F3N3O3 — CID 166410618

IUPAC3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCC[C@H](NC(=O)CC(F)(F)F)C2)c1
InChIInChI=1S/C18H20F3N3O3/c1-2-15(25)22-13-6-3-5-12(9-13)17(27)24-8-4-7-14(11-24)23-16(26)10-18(19,20)21/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyFFKIBQCIKNMGDA-AWEZNQCLSA-N
MW383.37 g/mol
LogP2.48
Rot. Bonds5

About 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide

3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide (PubChem CID 166410618) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
PubChem CID166410618
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCC[C@H](NC(=O)CC(F)(F)F)C2)c1
InChIInChI=1S/C18H20F3N3O3/c1-2-15(25)22-13-6-3-5-12(9-13)17(27)24-8-4-7-14(11-24)23-16(26)10-18(19,20)21/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyFFKIBQCIKNMGDA-AWEZNQCLSA-N
XLogP2.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
N-[3-[(3R)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 52512641
N-[3-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 52512642
N-[1-(3-aminobenzoyl)piperidin-3-yl]butanamide
CID 119761707
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412079
N-cyclopentyl-1-[3-(2,2-dimethylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 50829342
N-cyclohexyl-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843492
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 110900071
[3-(4-fluoroanilino)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 24817113
(3R)-1-[3-(trifluoromethyl)benzoyl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94082199
N-[3-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166407336

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide (CID 166410618) is 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide is C=CC(=O)Nc1cccc(C(=O)N2CCC[C@H](NC(=O)CC(F)(F)F)C2)c1.
What is the InChIKey of 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide?
The InChIKey is FFKIBQCIKNMGDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-2-15(25)22-13-6-3-5-12(9-13)17(27)24-8-4-7-14(11-24)23-16(26)10-18(19,20)21/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide?
3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide has a molecular weight of 383.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 166410618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).