1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide

C28H26F4N2O3S — CID 174775094

About 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 174775094) has the molecular formula C28H26F4N2O3S and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 174775094
• Molecular Formula: C28H26F4N2O3S
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.16
• IUPAC Name: 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
• SMILES: CN(C1(C(=O)NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)CC1)S(=O)(=O)CC=Cc1ccc(F)cc1
• InChI: InChI=1S/C28H26F4N2O3S/c1-34(38(36,37)17-3-5-20-7-13-25(29)14-8-20)27(15-16-27)26(35)33-19-21-4-2-6-23(18-21)22-9-11-24(12-10-22)28(30,31)32/h2-14,18H,15-17,19H2,1H3,(H,33,35)
• InChIKey: DZVAXCFSNARBSA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide (CID 174775094) is 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide is CN(C1(C(=O)NCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)CC1)S(=O)(=O)CC=Cc1ccc(F)cc1.

What is the InChIKey of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is DZVAXCFSNARBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O3S/c1-34(38(36,37)17-3-5-20-7-13-25(29)14-8-20)27(15-16-27)26(35)33-19-21-4-2-6-23(18-21)22-9-11-24(12-10-22)28(30,31)32/h2-14,18H,15-17,19H2,1H3,(H,33,35).

What are the key properties of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174775094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).