N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

C43H38F3N3O6S — CID 139943702

IUPACN-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)N(Cc3ccc(-c4ccc(NC(=O)Cc5ccccc5C(F)(F)F)cc4)cc3)Cc3cccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C43H38F3N3O6S/c1-53-39-23-35(24-40(54-2)42(39)55-3)33-16-20-37(21-17-33)56(51,52)49(28-30-7-6-22-47-26-30)27-29-10-12-31(13-11-29)32-14-18-36(19-15-32)48-41(50)25-34-8-4-5-9-38(34)43(44,45)46/h4-24,26H,25,27-28H2,1-3H3,(H,48,50)
InChIKeyPPLVEDVGCQANAX-UHFFFAOYSA-N
MW781.85 g/mol
LogP9.03
Rot. Bonds14

About N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 139943702) has the molecular formula C43H38F3N3O6S and a molecular weight of 781.85 g/mol. Its IUPAC name is N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID139943702
Molecular FormulaC43H38F3N3O6S
Molecular Weight781.85 g/mol
Exact Mass781.24
IUPAC NameN-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(-c2ccc(S(=O)(=O)N(Cc3ccc(-c4ccc(NC(=O)Cc5ccccc5C(F)(F)F)cc4)cc3)Cc3cccnc3)cc2)cc(OC)c1OC
InChIInChI=1S/C43H38F3N3O6S/c1-53-39-23-35(24-40(54-2)42(39)55-3)33-16-20-37(21-17-33)56(51,52)49(28-30-7-6-22-47-26-30)27-29-10-12-31(13-11-29)32-14-18-36(19-15-32)48-41(50)25-34-8-4-5-9-38(34)43(44,45)46/h4-24,26H,25,27-28H2,1-3H3,(H,48,50)
InChIKeyPPLVEDVGCQANAX-UHFFFAOYSA-N
XLogP9.03
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.85
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-pyridin-3-ylsulfonylamino]acetamide
CID 42111351
2-[2-[4-[[pyridin-3-ylmethyl-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]methyl]phenyl]phenyl]benzoic acid
CID 139944047
2-[(4-methoxyphenyl)methyl-pyridin-3-ylsulfonylamino]-N-phenylacetamide
CID 42111350
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943745
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126086784
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3955191
N-[[2-(trifluoromethyl)phenyl]methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 20968994

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (CID 139943702) is N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is COc1cc(-c2ccc(S(=O)(=O)N(Cc3ccc(-c4ccc(NC(=O)Cc5ccccc5C(F)(F)F)cc4)cc3)Cc3cccnc3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PPLVEDVGCQANAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F3N3O6S/c1-53-39-23-35(24-40(54-2)42(39)55-3)33-16-20-37(21-17-33)56(51,52)49(28-30-7-6-22-47-26-30)27-29-10-12-31(13-11-29)32-14-18-36(19-15-32)48-41(50)25-34-8-4-5-9-38(34)43(44,45)46/h4-24,26H,25,27-28H2,1-3H3,(H,48,50).
What are the key properties of N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 781.85 g/mol, XLogP of 9.03, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139943702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).