1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide

C18H16F6N2O4S — CID 10116094

IUPAC1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C2CCCN2)c1)C(F)(F)F
InChIInChI=1S/C18H16F6N2O4S/c19-17(20,21)30-13-6-4-12(5-7-13)29-16-8-3-11(26-31(27,28)18(22,23)24)10-14(16)15-2-1-9-25-15/h3-8,10,15,25-26H,1-2,9H2
InChIKeySRJDKCAZWVCXOI-UHFFFAOYSA-N
MW470.39 g/mol
LogP5.06
Rot. Bonds6

About 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide (PubChem CID 10116094) has the molecular formula C18H16F6N2O4S and a molecular weight of 470.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
PubChem CID10116094
Molecular FormulaC18H16F6N2O4S
Molecular Weight470.39 g/mol
Exact Mass470.07
IUPAC Name1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C2CCCN2)c1)C(F)(F)F
InChIInChI=1S/C18H16F6N2O4S/c19-17(20,21)30-13-6-4-12(5-7-13)29-16-8-3-11(26-31(27,28)18(22,23)24)10-14(16)15-2-1-9-25-15/h3-8,10,15,25-26H,1-2,9H2
InChIKeySRJDKCAZWVCXOI-UHFFFAOYSA-N
XLogP5.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide (CID 10116094) is 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide is O=S(=O)(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)c(C2CCCN2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
The InChIKey is SRJDKCAZWVCXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N2O4S/c19-17(20,21)30-13-6-4-12(5-7-13)29-16-8-3-11(26-31(27,28)18(22,23)24)10-14(16)15-2-1-9-25-15/h3-8,10,15,25-26H,1-2,9H2.
What are the key properties of 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide has a molecular weight of 470.39 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-pyrrolidin-2-yl-4-[4-(trifluoromethoxy)phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 10116094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).