4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid

C31H18ClF11N2O5S — CID 162565128

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C31H18ClF11N2O5S/c32-20-5-1-15(2-6-20)12-44(51(49,50)28-26(36)24(34)23(33)25(35)27(28)37)14-22(46)45(21-7-3-17(4-8-21)29(47)48)13-16-9-18(30(38,39)40)11-19(10-16)31(41,42)43/h1-11H,12-14H2,(H,47,48)
InChIKeyPYIOODQDZHXSNS-UHFFFAOYSA-N
MW774.99 g/mol
LogP8.20
Rot. Bonds10

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid

4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid (PubChem CID 162565128) has the molecular formula C31H18ClF11N2O5S and a molecular weight of 774.99 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
PubChem CID162565128
Molecular FormulaC31H18ClF11N2O5S
Molecular Weight774.99 g/mol
Exact Mass774.04
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C31H18ClF11N2O5S/c32-20-5-1-15(2-6-20)12-44(51(49,50)28-26(36)24(34)23(33)25(35)27(28)37)14-22(46)45(21-7-3-17(4-8-21)29(47)48)13-16-9-18(30(38,39)40)11-19(10-16)31(41,42)43/h1-11H,12-14H2,(H,47,48)
InChIKeyPYIOODQDZHXSNS-UHFFFAOYSA-N
XLogP8.20
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.99
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-(naphthalen-2-ylmethyl)amino]-2-hydroxybenzoic acid
CID 118554144
4-[[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]-[(3,5-ditert-butylphenyl)methyl]amino]benzoic acid
CID 123351588
N-[(3-bromo-5-chlorophenyl)methyl]-2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-N-[4-(dihydroxymethyl)-3-hydroxyphenyl]acetamide
CID 166728213
3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid
CID 168753099
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,3,5,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334352
4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[(2,4,6-trifluorophenyl)methyl]amino]acetyl]amino]-3-methylbenzoic acid
CID 168753086
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-methylbenzoic acid
CID 156851826
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
CID 156851875
[4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]phenyl]boronic acid
CID 156851753
4-[[2-[(2-chloro-4-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3,5-dicyclopropylphenyl)methyl]amino]-3-ethoxybenzoic acid
CID 156851640
3-cyclopropyl-4-[(3,5-dicyclopropylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-3-pyridinyl]methyl]amino]acetyl]amino]benzoic acid
CID 156851674
4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
CID 73334151

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid (CID 162565128) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid?
The InChIKey is PYIOODQDZHXSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18ClF11N2O5S/c32-20-5-1-15(2-6-20)12-44(51(49,50)28-26(36)24(34)23(33)25(35)27(28)37)14-22(46)45(21-7-3-17(4-8-21)29(47)48)13-16-9-18(30(38,39)40)11-19(10-16)31(41,42)43/h1-11H,12-14H2,(H,47,48).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid has a molecular weight of 774.99 g/mol, XLogP of 8.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]benzoic acid is sourced from PubChem (CID 162565128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).