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

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

(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24994738) has the molecular formula C24H20F5N3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	24994738
Molecular Formula	C24H20F5N3O3S
Molecular Weight	525.50 g/mol
Exact Mass	525.11
IUPAC Name	(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	C[C@@H](NC(=O)/C=C/c1ccc(C(F)(F)F)nc1-c1cccc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C24H20F5N3O3S/c1-14(16-6-9-20(19(26)13-16)32-36(2,34)35)30-22(33)11-8-15-7-10-21(24(27,28)29)31-23(15)17-4-3-5-18(25)12-17/h3-14,32H,1-2H3,(H,30,33)/b11-8+/t14-/m1/s1
InChIKey	KIIKPUOSTRTBCH-BMGYJQCNSA-N
XLogP	5.31
TPSA	88.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	5.31
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 (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24994738) is (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C[C@@H](NC(=O)/C=C/c1ccc(C(F)(F)F)nc1-c1cccc(F)c1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is KIIKPUOSTRTBCH-BMGYJQCNSA-N. The full InChI is InChI=1S/C24H20F5N3O3S/c1-14(16-6-9-20(19(26)13-16)32-36(2,34)35)30-22(33)11-8-15-7-10-21(24(27,28)29)31-23(15)17-4-3-5-18(25)12-17/h3-14,32H,1-2H3,(H,30,33)/b11-8+/t14-/m1/s1.

What are the key properties of (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 525.50 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24994738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).