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

C22H23F5N2O4S — CID 66855956

IUPACN-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCOc1cc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23F5N2O4S/c1-4-9-33-19-12-16(22(25,26)27)7-5-14(19)6-8-20(30)28-13(2)15-10-17(23)21(18(24)11-15)29-34(3,31)32/h5-8,10-13,29H,4,9H2,1-3H3,(H,28,30)/t13-/m1/s1
InChIKeyOUGQUADLLNCJQV-CYBMUJFWSA-N
MW506.49 g/mol
LogP5.03
Rot. Bonds9

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

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66855956) has the molecular formula C22H23F5N2O4S and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID66855956
Molecular FormulaC22H23F5N2O4S
Molecular Weight506.49 g/mol
Exact Mass506.13
IUPAC NameN-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCOc1cc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H23F5N2O4S/c1-4-9-33-19-12-16(22(25,26)27)7-5-14(19)6-8-20(30)28-13(2)15-10-17(23)21(18(24)11-15)29-34(3,31)32/h5-8,10-13,29H,4,9H2,1-3H3,(H,28,30)/t13-/m1/s1
InChIKeyOUGQUADLLNCJQV-CYBMUJFWSA-N
XLogP5.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 58111774
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 88983397
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855330
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68779710
3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 66855782
(E)-3-[2-butan-2-yloxy-4-(trifluoromethyl)phenyl]-N-[(1R)-1-(3,5-difluoro-4-methylphenyl)ethyl]prop-2-enamide
CID 58111818
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782256
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68781648
N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782351
N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782350
3-[2-butan-2-yl-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68780726

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 66855956) is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCOc1cc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)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-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OUGQUADLLNCJQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F5N2O4S/c1-4-9-33-19-12-16(22(25,26)27)7-5-14(19)6-8-20(30)28-13(2)15-10-17(23)21(18(24)11-15)29-34(3,31)32/h5-8,10-13,29H,4,9H2,1-3H3,(H,28,30)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 506.49 g/mol, XLogP of 5.03, 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-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66855956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).