(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H22F4N2O3S — CID 87180917

IUPAC(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)cc2CCC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H22F4N2O3S/c1-4-6-18-13-19(23(25,26)27)9-7-17(18)8-10-21(30)28-14-15-11-16(5-2)22(20(24)12-15)29-33(3,31)32/h2,7-13,29H,4,6,14H2,1,3H3,(H,28,30)/b10-8-
InChIKeyHYYGLPSWZLXIJA-NTMALXAHSA-N
MW482.50 g/mol
LogP4.48
Rot. Bonds8

About (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 87180917) has the molecular formula C23H22F4N2O3S and a molecular weight of 482.50 g/mol. Its IUPAC name is (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID87180917
Molecular FormulaC23H22F4N2O3S
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC Name(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)cc2CCC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C23H22F4N2O3S/c1-4-6-18-13-19(23(25,26)27)9-7-17(18)8-10-21(30)28-14-15-11-16(5-2)22(20(24)12-15)29-33(3,31)32/h2,7-13,29H,4,6,14H2,1,3H3,(H,28,30)/b10-8-
InChIKeyHYYGLPSWZLXIJA-NTMALXAHSA-N
XLogP4.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 59598109
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 68613745
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24849542
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598255
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24992513

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 87180917) is (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is C#Cc1cc(CNC(=O)/C=C\c2ccc(C(F)(F)F)cc2CCC)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HYYGLPSWZLXIJA-NTMALXAHSA-N. The full InChI is InChI=1S/C23H22F4N2O3S/c1-4-6-18-13-19(23(25,26)27)9-7-17(18)8-10-21(30)28-14-15-11-16(5-2)22(20(24)12-15)29-33(3,31)32/h2,7-13,29H,4,6,14H2,1,3H3,(H,28,30)/b10-8-.
What are the key properties of (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 482.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 87180917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).