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

C25H25F3N2O3S — CID 10184899

IUPACN-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C25H25F3N2O3S/c26-25(27,28)34(31,32)30(18-19-5-4-16-29-17-19)22-10-14-24(15-11-22)33-23-12-8-21(9-13-23)20-6-2-1-3-7-20/h4-5,8-17,20H,1-3,6-7,18H2
InChIKeyDKPZDQJSXWLQPP-UHFFFAOYSA-N
MW490.55 g/mol
LogP6.78
Rot. Bonds7

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

N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 10184899) has the molecular formula C25H25F3N2O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID10184899
Molecular FormulaC25H25F3N2O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC NameN-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C25H25F3N2O3S/c26-25(27,28)34(31,32)30(18-19-5-4-16-29-17-19)22-10-14-24(15-11-22)33-23-12-8-21(9-13-23)20-6-2-1-3-7-20/h4-5,8-17,20H,1-3,6-7,18H2
InChIKeyDKPZDQJSXWLQPP-UHFFFAOYSA-N
XLogP6.78
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 10184899) is N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide is O=S(=O)(N(Cc1cccnc1)c1ccc(Oc2ccc(C3CCCCC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is DKPZDQJSXWLQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3S/c26-25(27,28)34(31,32)30(18-19-5-4-16-29-17-19)22-10-14-24(15-11-22)33-23-12-8-21(9-13-23)20-6-2-1-3-7-20/h4-5,8-17,20H,1-3,6-7,18H2.
What are the key properties of N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclohexylphenoxy)phenyl]-1,1,1-trifluoro-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 10184899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).