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

C51H40F12N4O12 — CID 58819173

IUPAC5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(NC(=O)c5cc(C(=O)OC(C)C)c(C(=O)NC)cc5C(=O)OC(C)C)cc4C(F)(F)F)c(C(F)(F)F)c3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C51H40F12N4O12/c1-21(2)78-45(76)35-20-33(36(46(77)79-22(3)4)19-32(35)40(69)65-6)42(71)67-26-10-14-28(38(18-26)49(55,56)57)27-13-9-25(17-37(27)48(52,53)54)66-41(70)31-15-23(8-12-30(31)43(72)73)47(50(58,59)60,51(61,62)63)24-7-11-29(39(68)64-5)34(16-24)44(74)75/h7-22H,1-6H3,(H,64,68)(H,65,69)(H,66,70)(H,67,71)(H,72,73)(H,74,75)
InChIKeyREXWSNSQYXASII-UHFFFAOYSA-N
MW1128.87 g/mol
LogP10.55
Rot. Bonds15

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

5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (PubChem CID 58819173) has the molecular formula C51H40F12N4O12 and a molecular weight of 1128.87 g/mol. Its IUPAC name is 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
PubChem CID58819173
Molecular FormulaC51H40F12N4O12
Molecular Weight1128.87 g/mol
Exact Mass1128.25
IUPAC Name5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(NC(=O)c5cc(C(=O)OC(C)C)c(C(=O)NC)cc5C(=O)OC(C)C)cc4C(F)(F)F)c(C(F)(F)F)c3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C51H40F12N4O12/c1-21(2)78-45(76)35-20-33(36(46(77)79-22(3)4)19-32(35)40(69)65-6)42(71)67-26-10-14-28(38(18-26)49(55,56)57)27-13-9-25(17-37(27)48(52,53)54)66-41(70)31-15-23(8-12-30(31)43(72)73)47(50(58,59)60,51(61,62)63)24-7-11-29(39(68)64-5)34(16-24)44(74)75/h7-22H,1-6H3,(H,64,68)(H,65,69)(H,66,70)(H,67,71)(H,72,73)(H,74,75)
InChIKeyREXWSNSQYXASII-UHFFFAOYSA-N
XLogP10.55
TPSA243.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.87
LogP ≤ 510.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The IUPAC name of 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid (CID 58819173) is 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is CNC(=O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)Nc3ccc(-c4ccc(NC(=O)c5cc(C(=O)OC(C)C)c(C(=O)NC)cc5C(=O)OC(C)C)cc4C(F)(F)F)c(C(F)(F)F)c3)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
The InChIKey is REXWSNSQYXASII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40F12N4O12/c1-21(2)78-45(76)35-20-33(36(46(77)79-22(3)4)19-32(35)40(69)65-6)42(71)67-26-10-14-28(38(18-26)49(55,56)57)27-13-9-25(17-37(27)48(52,53)54)66-41(70)31-15-23(8-12-30(31)43(72)73)47(50(58,59)60,51(61,62)63)24-7-11-29(39(68)64-5)34(16-24)44(74)75/h7-22H,1-6H3,(H,64,68)(H,65,69)(H,66,70)(H,67,71)(H,72,73)(H,74,75).
What are the key properties of 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid?
5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid has a molecular weight of 1128.87 g/mol, XLogP of 10.55, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-carboxy-3-[[4-[4-[[4-(methylcarbamoyl)-2,5-bis(propan-2-yloxycarbonyl)benzoyl]amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 58819173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).