N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H23F4N3O3S — CID 68782351

IUPACN-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCCc1nc(C(F)(F)F)ccc1C=CC(=O)NC(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H23F4N3O3S/c1-4-5-17-14(7-10-19(27-17)21(23,24)25)8-11-20(29)26-13(2)15-6-9-18(16(22)12-15)28-32(3,30)31/h6-13,28H,4-5H2,1-3H3,(H,26,29)
InChIKeyPMNNWXOYALCRQE-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.45
Rot. Bonds8

About N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68782351) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID68782351
Molecular FormulaC21H23F4N3O3S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC NameN-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILESCCCc1nc(C(F)(F)F)ccc1C=CC(=O)NC(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H23F4N3O3S/c1-4-5-17-14(7-10-19(27-17)21(23,24)25)8-11-20(29)26-13(2)15-6-9-18(16(22)12-15)28-32(3,30)31/h6-13,28H,4-5H2,1-3H3,(H,26,29)
InChIKeyPMNNWXOYALCRQE-UHFFFAOYSA-N
XLogP4.45
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782350
(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780015
3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68780726
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68781648
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68786022
(E)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87571993
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782256
(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24994738
(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24994119
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68779710
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-chloro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 150282996
N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69044281

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68782351) is N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CCCc1nc(C(F)(F)F)ccc1C=CC(=O)NC(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is PMNNWXOYALCRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S/c1-4-5-17-14(7-10-19(27-17)21(23,24)25)8-11-20(29)26-13(2)15-6-9-18(16(22)12-15)28-32(3,30)31/h6-13,28H,4-5H2,1-3H3,(H,26,29).
What are the key properties of N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 473.49 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68782351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).