3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide

C21H20F5N3O2 — CID 55708638

IUPAC3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1OC(F)F)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H20F5N3O2/c22-20(23)31-17-4-2-1-3-14(17)5-8-19(30)28-16-9-11-29(12-10-16)18-7-6-15(13-27-18)21(24,25)26/h1-8,13,16,20H,9-12H2,(H,28,30)
InChIKeyWCURPKSPWVNMFJ-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.50
Rot. Bonds6

About 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide

3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide (PubChem CID 55708638) has the molecular formula C21H20F5N3O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
PubChem CID55708638
Molecular FormulaC21H20F5N3O2
Molecular Weight441.40 g/mol
Exact Mass441.15
IUPAC Name3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1OC(F)F)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H20F5N3O2/c22-20(23)31-17-4-2-1-3-14(17)5-8-19(30)28-16-9-11-29(12-10-16)18-7-6-15(13-27-18)21(24,25)26/h1-8,13,16,20H,9-12H2,(H,28,30)
InChIKeyWCURPKSPWVNMFJ-UHFFFAOYSA-N
XLogP4.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-methylphenyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide
CID 55708616
(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
N-[2-(difluoromethoxy)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 55432372
1-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]cyclobutane-1-carboxamide
CID 55765689
tert-butyl N-[1-oxo-3-phenyl-1-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]propan-2-yl]carbamate
CID 55962083
1-amino-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]cyclopropane-1-carboxamide;dihydrochloride
CID 119843831
2-(4-tert-butylphenoxy)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55708412
2,3-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]quinoxaline-6-carboxamide
CID 55708584
2-[(2-chlorophenyl)methoxy]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]acetamide
CID 55777562

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide (CID 55708638) is 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide is O=C(C=Cc1ccccc1OC(F)F)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
The InChIKey is WCURPKSPWVNMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O2/c22-20(23)31-17-4-2-1-3-14(17)5-8-19(30)28-16-9-11-29(12-10-16)18-7-6-15(13-27-18)21(24,25)26/h1-8,13,16,20H,9-12H2,(H,28,30).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide?
3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide has a molecular weight of 441.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 55708638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).