3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

C27H33F5N2O3S — CID 66855782

IUPAC3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCCCCc1cc(C(F)(F)F)cc(CCCC)c1C=CC(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H33F5N2O3S/c1-5-7-9-18-13-21(27(30,31)32)14-19(10-8-6-2)22(18)11-12-25(35)33-17(3)20-15-23(28)26(24(29)16-20)34-38(4,36)37/h11-17,34H,5-10H2,1-4H3,(H,33,35)
InChIKeyLQQPUJGDKNAHGV-UHFFFAOYSA-N
MW560.63 g/mol
LogP6.93
Rot. Bonds12

About 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 66855782) has the molecular formula C27H33F5N2O3S and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID66855782
Molecular FormulaC27H33F5N2O3S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCCCCc1cc(C(F)(F)F)cc(CCCC)c1C=CC(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C27H33F5N2O3S/c1-5-7-9-18-13-21(27(30,31)32)14-19(10-8-6-2)22(18)11-12-25(35)33-17(3)20-15-23(28)26(24(29)16-20)34-38(4,36)37/h11-17,34H,5-10H2,1-4H3,(H,33,35)
InChIKeyLQQPUJGDKNAHGV-UHFFFAOYSA-N
XLogP6.93
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855330
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782256
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68779710
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-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68781648
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]propyl]-3-[2-ethoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 88983397
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 68613745
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856289
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 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The IUPAC name of 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 66855782) is 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CCCCc1cc(C(F)(F)F)cc(CCCC)c1C=CC(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The InChIKey is LQQPUJGDKNAHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F5N2O3S/c1-5-7-9-18-13-21(27(30,31)32)14-19(10-8-6-2)22(18)11-12-25(35)33-17(3)20-15-23(28)26(24(29)16-20)34-38(4,36)37/h11-17,34H,5-10H2,1-4H3,(H,33,35).
What are the key properties of 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 560.63 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dibutyl-4-(trifluoromethyl)phenyl]-N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 66855782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).