5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid

C30H35F3N6O2 — CID 10100199

IUPAC5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
SMILESCCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C30H35F3N6O2/c1-3-38(11-7-6-10-28(40)41)27-16-24-9-5-4-8-23(24)15-25(27)19-39(29-35-20-37(2)36-29)18-22-12-21(17-34)13-26(14-22)30(31,32)33/h12-16,20H,3-11,18-19H2,1-2H3,(H,40,41)
InChIKeyWHJTVLUCQZUDDY-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.87
Rot. Bonds12

About 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (PubChem CID 10100199) has the molecular formula C30H35F3N6O2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
PubChem CID10100199
Molecular FormulaC30H35F3N6O2
Molecular Weight568.64 g/mol
Exact Mass568.28
IUPAC Name5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
SMILESCCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C30H35F3N6O2/c1-3-38(11-7-6-10-28(40)41)27-16-24-9-5-4-8-23(24)15-25(27)19-39(29-35-20-37(2)36-29)18-22-12-21(17-34)13-26(14-22)30(31,32)33/h12-16,20H,3-11,18-19H2,1-2H3,(H,40,41)
InChIKeyWHJTVLUCQZUDDY-UHFFFAOYSA-N
XLogP5.87
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?
The IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (CID 10100199) is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid.
What is the SMILES notation for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?
The canonical SMILES for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.
What is the InChIKey of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?
The InChIKey is WHJTVLUCQZUDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O2/c1-3-38(11-7-6-10-28(40)41)27-16-24-9-5-4-8-23(24)15-25(27)19-39(29-35-20-37(2)36-29)18-22-12-21(17-34)13-26(14-22)30(31,32)33/h12-16,20H,3-11,18-19H2,1-2H3,(H,40,41).
What are the key properties of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?
5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid has a molecular weight of 568.64 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 10100199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).