N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

About N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68782256) has the molecular formula C26H24F5N3O3S and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	68782256
Molecular Formula	C26H24F5N3O3S
Molecular Weight	553.55 g/mol
Exact Mass	553.15
IUPAC Name	N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	C[C@@H](NC(=O)C=Cc1ccc(C(F)(F)F)nc1CCc1ccccc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C26H24F5N3O3S/c1-16(19-14-20(27)25(21(28)15-19)34-38(2,36)37)32-24(35)13-10-18-9-12-23(26(29,30)31)33-22(18)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-16,34H,8,11H2,1-2H3,(H,32,35)/t16-/m1/s1
InChIKey	FESKZGLKOZNGNH-MRXNPFEDSA-N
XLogP	5.43
TPSA	88.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68782256) is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C[C@@H](NC(=O)C=Cc1ccc(C(F)(F)F)nc1CCc1ccccc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is FESKZGLKOZNGNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24F5N3O3S/c1-16(19-14-20(27)25(21(28)15-19)34-38(2,36)37)32-24(35)13-10-18-9-12-23(26(29,30)31)33-22(18)11-8-17-6-4-3-5-7-17/h3-7,9-10,12-16,34H,8,11H2,1-2H3,(H,32,35)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 553.55 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68782256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).