1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

C26H21F3N2O4S — CID 10186042

IUPAC1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O4S/c27-26(28,29)36(32,33)31(18-21-7-4-16-30-17-21)22-8-10-24(11-9-22)35-25-14-12-23(13-15-25)34-19-20-5-2-1-3-6-20/h1-17H,18-19H2
InChIKeyKGXMFUFGAMIWRL-UHFFFAOYSA-N
MW514.53 g/mol
LogP6.31
Rot. Bonds9

About 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 10186042) has the molecular formula C26H21F3N2O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID10186042
Molecular FormulaC26H21F3N2O4S
Molecular Weight514.53 g/mol
Exact Mass514.12
IUPAC Name1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O4S/c27-26(28,29)36(32,33)31(18-21-7-4-16-30-17-21)22-8-10-24(11-9-22)35-25-14-12-23(13-15-25)34-19-20-5-2-1-3-6-20/h1-17H,18-19H2
InChIKeyKGXMFUFGAMIWRL-UHFFFAOYSA-N
XLogP6.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 10186042) is 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is O=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is KGXMFUFGAMIWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4S/c27-26(28,29)36(32,33)31(18-21-7-4-16-30-17-21)22-8-10-24(11-9-22)35-25-14-12-23(13-15-25)34-19-20-5-2-1-3-6-20/h1-17H,18-19H2.
What are the key properties of 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 514.53 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-(4-phenylmethoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 10186042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).