3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid

C35H29F6N7O4 — CID 11251146

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(N(CCC(=O)O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C35H29F6N7O4/c1-52-28-14-8-7-13-27(28)43-33(51)47-31-44-30(42-26-12-6-5-11-25(26)22-9-3-2-4-10-22)45-32(46-31)48(16-15-29(49)50)20-21-17-23(34(36,37)38)19-24(18-21)35(39,40)41/h2-14,17-19H,15-16,20H2,1H3,(H,49,50)(H3,42,43,44,45,46,47,51)
InChIKeyHBHOROCFWJSLEY-UHFFFAOYSA-N
MW725.65 g/mol
LogP8.45
Rot. Bonds12

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid

3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 11251146) has the molecular formula C35H29F6N7O4 and a molecular weight of 725.65 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID11251146
Molecular FormulaC35H29F6N7O4
Molecular Weight725.65 g/mol
Exact Mass725.22
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESCOc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(N(CCC(=O)O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C35H29F6N7O4/c1-52-28-14-8-7-13-27(28)43-33(51)47-31-44-30(42-26-12-6-5-11-25(26)22-9-3-2-4-10-22)45-32(46-31)48(16-15-29(49)50)20-21-17-23(34(36,37)38)19-24(18-21)35(39,40)41/h2-14,17-19H,15-16,20H2,1H3,(H,49,50)(H3,42,43,44,45,46,47,51)
InChIKeyHBHOROCFWJSLEY-UHFFFAOYSA-N
XLogP8.45
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.65
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (CID 11251146) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is COc1ccccc1NC(=O)Nc1nc(Nc2ccccc2-c2ccccc2)nc(N(CCC(=O)O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is HBHOROCFWJSLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F6N7O4/c1-52-28-14-8-7-13-27(28)43-33(51)47-31-44-30(42-26-12-6-5-11-25(26)22-9-3-2-4-10-22)45-32(46-31)48(16-15-29(49)50)20-21-17-23(34(36,37)38)19-24(18-21)35(39,40)41/h2-14,17-19H,15-16,20H2,1H3,(H,49,50)(H3,42,43,44,45,46,47,51).
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 725.65 g/mol, XLogP of 8.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-[4-[(2-methoxyphenyl)carbamoylamino]-6-(2-phenylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 11251146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).