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

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

(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 24994119) has the molecular formula C25H24F4N4O3S and a molecular weight of 536.55 g/mol. Its IUPAC name is (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	24994119
Molecular Formula	C25H24F4N4O3S
Molecular Weight	536.55 g/mol
Exact Mass	536.15
IUPAC Name	(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	C[C@@H](NC(=O)/C=C/c1ccc(C(F)(F)F)nc1N(C)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C25H24F4N4O3S/c1-16(18-9-12-21(20(26)15-18)32-37(3,35)36)30-23(34)14-11-17-10-13-22(25(27,28)29)31-24(17)33(2)19-7-5-4-6-8-19/h4-16,32H,1-3H3,(H,30,34)/b14-11+/t16-/m1/s1
InChIKey	FVHYYLITXOBPHY-WSYSLRRZSA-N
XLogP	5.27
TPSA	91.40 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 24994119) is (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-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-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is C[C@@H](NC(=O)/C=C/c1ccc(C(F)(F)F)nc1N(C)c1ccccc1)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-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is FVHYYLITXOBPHY-WSYSLRRZSA-N. The full InChI is InChI=1S/C25H24F4N4O3S/c1-16(18-9-12-21(20(26)15-18)32-37(3,35)36)30-23(34)14-11-17-10-13-22(25(27,28)29)31-24(17)33(2)19-7-5-4-6-8-19/h4-16,32H,1-3H3,(H,30,34)/b14-11+/t16-/m1/s1.

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

(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 536.55 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(N-methylanilino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 24994119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).