2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol

C33H36F3NO4S — CID 154647154

IUPAC2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cc(C)c(CN(Cc2ccc(-c3ccc(C(C)(C)O)c(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C33H36F3NO4S/c1-21-15-22(2)28(23(3)16-21)20-37(19-27-12-14-31(41-27)33(34,35)36)18-24-7-9-25(10-8-24)26-11-13-29(32(4,5)38)30(17-26)42(6,39)40/h7-17,38H,18-20H2,1-6H3
InChIKeyPEOPPXKSWZXLDJ-UHFFFAOYSA-N
MW599.72 g/mol
LogP7.72
Rot. Bonds9

About 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol

2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol (PubChem CID 154647154) has the molecular formula C33H36F3NO4S and a molecular weight of 599.72 g/mol. Its IUPAC name is 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol
PubChem CID154647154
Molecular FormulaC33H36F3NO4S
Molecular Weight599.72 g/mol
Exact Mass599.23
IUPAC Name2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol
SMILESCc1cc(C)c(CN(Cc2ccc(-c3ccc(C(C)(C)O)c(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C33H36F3NO4S/c1-21-15-22(2)28(23(3)16-21)20-37(19-27-12-14-31(41-27)33(34,35)36)18-24-7-9-25(10-8-24)26-11-13-29(32(4,5)38)30(17-26)42(6,39)40/h7-17,38H,18-20H2,1-6H3
InChIKeyPEOPPXKSWZXLDJ-UHFFFAOYSA-N
XLogP7.72
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol (CID 154647154) is 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol is Cc1cc(C)c(CN(Cc2ccc(-c3ccc(C(C)(C)O)c(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is PEOPPXKSWZXLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3NO4S/c1-21-15-22(2)28(23(3)16-21)20-37(19-27-12-14-31(41-27)33(34,35)36)18-24-7-9-25(10-8-24)26-11-13-29(32(4,5)38)30(17-26)42(6,39)40/h7-17,38H,18-20H2,1-6H3.
What are the key properties of 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol?
2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 599.72 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfonyl-4-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 154647154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).