5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

C49H36F12N4O12 — CID 58819170

IUPAC5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(C(c5ccc(C(=O)NC)c(C(=O)O)c5)(C(F)(F)F)C(F)(F)F)ccc4C(=O)O)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(=O)OCC)cc1C(=O)NC
InChIInChI=1S/C49H36F12N4O12/c1-5-76-43(74)33-20-31(34(44(75)77-6-2)19-30(33)38(67)63-4)40(69)65-24-10-14-26(36(18-24)47(53,54)55)25-13-9-23(17-35(25)46(50,51)52)64-39(68)29-15-21(8-12-28(29)41(70)71)45(48(56,57)58,49(59,60)61)22-7-11-27(37(66)62-3)32(16-22)42(72)73/h7-20H,5-6H2,1-4H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69)(H,70,71)(H,72,73)
InChIKeyHAUHXMHDPAGBTQ-UHFFFAOYSA-N
MW1100.82 g/mol
LogP9.78
Rot. Bonds15

About 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid

5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 58819170) has the molecular formula C49H36F12N4O12 and a molecular weight of 1100.82 g/mol. Its IUPAC name is 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID58819170
Molecular FormulaC49H36F12N4O12
Molecular Weight1100.82 g/mol
Exact Mass1100.21
IUPAC Name5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(C(c5ccc(C(=O)NC)c(C(=O)O)c5)(C(F)(F)F)C(F)(F)F)ccc4C(=O)O)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(=O)OCC)cc1C(=O)NC
InChIInChI=1S/C49H36F12N4O12/c1-5-76-43(74)33-20-31(34(44(75)77-6-2)19-30(33)38(67)63-4)40(69)65-24-10-14-26(36(18-24)47(53,54)55)25-13-9-23(17-35(25)46(50,51)52)64-39(68)29-15-21(8-12-28(29)41(70)71)45(48(56,57)58,49(59,60)61)22-7-11-27(37(66)62-3)32(16-22)42(72)73/h7-20H,5-6H2,1-4H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69)(H,70,71)(H,72,73)
InChIKeyHAUHXMHDPAGBTQ-UHFFFAOYSA-N
XLogP9.78
TPSA243.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.82
LogP ≤ 59.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 58819170) is 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CCOC(=O)c1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4cc(C(c5ccc(C(=O)NC)c(C(=O)O)c5)(C(F)(F)F)C(F)(F)F)ccc4C(=O)O)cc3C(F)(F)F)c(C(F)(F)F)c2)c(C(=O)OCC)cc1C(=O)NC.
What is the InChIKey of 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is HAUHXMHDPAGBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F12N4O12/c1-5-76-43(74)33-20-31(34(44(75)77-6-2)19-30(33)38(67)63-4)40(69)65-24-10-14-26(36(18-24)47(53,54)55)25-13-9-23(17-35(25)46(50,51)52)64-39(68)29-15-21(8-12-28(29)41(70)71)45(48(56,57)58,49(59,60)61)22-7-11-27(37(66)62-3)32(16-22)42(72)73/h7-20H,5-6H2,1-4H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69)(H,70,71)(H,72,73).
What are the key properties of 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 1100.82 g/mol, XLogP of 9.78, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[4-[4-[[2,5-bis(ethoxycarbonyl)-4-(methylcarbamoyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]-4-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58819170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).