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

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

N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68782350) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	68782350
Molecular Formula	C21H23F4N3O3S
Molecular Weight	473.49 g/mol
Exact Mass	473.14
IUPAC Name	N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	CCCc1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	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)/t13-/m1/s1
InChIKey	PMNNWXOYALCRQE-CYBMUJFWSA-N
XLogP	4.45
TPSA	88.16 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	4.45
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-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68782350) is N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

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

The canonical SMILES for N-[(1R)-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)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.

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

The InChIKey is PMNNWXOYALCRQE-CYBMUJFWSA-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)/t13-/m1/s1.

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

N-[(1R)-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-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68782350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).