N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide

C29H24F6N2O4S — CID 59192818

IUPACN-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide
SMILESO=S(=O)(Cc1ccncc1)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C29H24F6N2O4S/c30-28(31,32)40-25-10-4-8-23(16-25)27(18-21-6-2-1-3-7-21,24-9-5-11-26(17-24)41-29(33,34)35)20-37-42(38,39)19-22-12-14-36-15-13-22/h1-17,37H,18-20H2
InChIKeyGZOOZJMBUGMKIG-UHFFFAOYSA-N
MW610.58 g/mol
LogP6.53
Rot. Bonds11

About N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide

N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide (PubChem CID 59192818) has the molecular formula C29H24F6N2O4S and a molecular weight of 610.58 g/mol. Its IUPAC name is N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide
PubChem CID59192818
Molecular FormulaC29H24F6N2O4S
Molecular Weight610.58 g/mol
Exact Mass610.14
IUPAC NameN-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide
SMILESO=S(=O)(Cc1ccncc1)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C29H24F6N2O4S/c30-28(31,32)40-25-10-4-8-23(16-25)27(18-21-6-2-1-3-7-21,24-9-5-11-26(17-24)41-29(33,34)35)20-37-42(38,39)19-22-12-14-36-15-13-22/h1-17,37H,18-20H2
InChIKeyGZOOZJMBUGMKIG-UHFFFAOYSA-N
XLogP6.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide?
The IUPAC name of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide (CID 59192818) is N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide?
The canonical SMILES for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide is O=S(=O)(Cc1ccncc1)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide?
The InChIKey is GZOOZJMBUGMKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O4S/c30-28(31,32)40-25-10-4-8-23(16-25)27(18-21-6-2-1-3-7-21,24-9-5-11-26(17-24)41-29(33,34)35)20-37-42(38,39)19-22-12-14-36-15-13-22/h1-17,37H,18-20H2.
What are the key properties of N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide?
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide has a molecular weight of 610.58 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1-pyridin-4-ylmethanesulfonamide is sourced from PubChem (CID 59192818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).