N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide

C39H30F6N6O5S — CID 90890348

IUPACN-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide
SMILESO=C(CCS(=O)(=O)Nc1cccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)c1)Nc1ccccc1-c1ccc(Nc2cccc(OC(F)(F)F)c2)nc1
InChIInChI=1S/C39H30F6N6O5S/c40-38(41,42)55-31-10-4-7-28(21-31)48-35-16-14-26(23-46-35)25-6-3-9-30(20-25)51-57(53,54)19-18-37(52)50-34-13-2-1-12-33(34)27-15-17-36(47-24-27)49-29-8-5-11-32(22-29)56-39(43,44)45/h1-17,20-24,51H,18-19H2,(H,46,48)(H,47,49)(H,50,52)
InChIKeyGPFBFMZGFQLJNM-UHFFFAOYSA-N
MW808.76 g/mol
LogP9.87
Rot. Bonds14

About N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide

N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide (PubChem CID 90890348) has the molecular formula C39H30F6N6O5S and a molecular weight of 808.76 g/mol. Its IUPAC name is N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide.

Molecular Properties

Compound NameN-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide
PubChem CID90890348
Molecular FormulaC39H30F6N6O5S
Molecular Weight808.76 g/mol
Exact Mass808.19
IUPAC NameN-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide
SMILESO=C(CCS(=O)(=O)Nc1cccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)c1)Nc1ccccc1-c1ccc(Nc2cccc(OC(F)(F)F)c2)nc1
InChIInChI=1S/C39H30F6N6O5S/c40-38(41,42)55-31-10-4-7-28(21-31)48-35-16-14-26(23-46-35)25-6-3-9-30(20-25)51-57(53,54)19-18-37(52)50-34-13-2-1-12-33(34)27-15-17-36(47-24-27)49-29-8-5-11-32(22-29)56-39(43,44)45/h1-17,20-24,51H,18-19H2,(H,46,48)(H,47,49)(H,50,52)
InChIKeyGPFBFMZGFQLJNM-UHFFFAOYSA-N
XLogP9.87
TPSA143.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.76
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]acetamide
CID 68563416
1-[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]propan-2-one
CID 68560170
5-(2,3-difluorophenyl)-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 162637331
1-[2-methyl-4-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]butan-2-one
CID 143998760
[2-[3-(trifluoromethoxy)phenyl]phenyl]carbamic acid
CID 69313407
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propane-1-sulfonamide
CID 113020236
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzoate
CID 3565491
N-(2-methylphenyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 31773766
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
N-(2-iodophenyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 31774679
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide?
The IUPAC name of N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide (CID 90890348) is N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide.
What is the SMILES notation for N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide?
The canonical SMILES for N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide is O=C(CCS(=O)(=O)Nc1cccc(-c2ccc(Nc3cccc(OC(F)(F)F)c3)nc2)c1)Nc1ccccc1-c1ccc(Nc2cccc(OC(F)(F)F)c2)nc1.
What is the InChIKey of N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide?
The InChIKey is GPFBFMZGFQLJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F6N6O5S/c40-38(41,42)55-31-10-4-7-28(21-31)48-35-16-14-26(23-46-35)25-6-3-9-30(20-25)51-57(53,54)19-18-37(52)50-34-13-2-1-12-33(34)27-15-17-36(47-24-27)49-29-8-5-11-32(22-29)56-39(43,44)45/h1-17,20-24,51H,18-19H2,(H,46,48)(H,47,49)(H,50,52).
What are the key properties of N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide?
N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide has a molecular weight of 808.76 g/mol, XLogP of 9.87, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]-3-[[3-[6-[3-(trifluoromethoxy)anilino]-3-pyridinyl]phenyl]sulfamoyl]propanamide is sourced from PubChem (CID 90890348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).