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

C30H35F6N5O2 — CID 10032161

IUPAC5-[[3-[[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C30H35F6N5O2/c1-3-40(11-7-6-10-27(42)43)26-15-22-9-5-4-8-21(22)14-23(26)18-41(28-37-19-39(2)38-28)17-20-12-24(29(31,32)33)16-25(13-20)30(34,35)36/h12-16,19H,3-11,17-18H2,1-2H3,(H,42,43)
InChIKeyQMLWQXYADHWIIY-UHFFFAOYSA-N
MW611.63 g/mol
LogP7.02
Rot. Bonds12

About 5-[[3-[[[3,5-bis(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-[[[3,5-bis(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 10032161) has the molecular formula C30H35F6N5O2 and a molecular weight of 611.63 g/mol. Its IUPAC name is 5-[[3-[[[3,5-bis(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-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
PubChem CID10032161
Molecular FormulaC30H35F6N5O2
Molecular Weight611.63 g/mol
Exact Mass611.27
IUPAC Name5-[[3-[[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C30H35F6N5O2/c1-3-40(11-7-6-10-27(42)43)26-15-22-9-5-4-8-21(22)14-23(26)18-41(28-37-19-39(2)38-28)17-20-12-24(29(31,32)33)16-25(13-20)30(34,35)36/h12-16,19H,3-11,17-18H2,1-2H3,(H,42,43)
InChIKeyQMLWQXYADHWIIY-UHFFFAOYSA-N
XLogP7.02
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[[3,5-bis(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-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (CID 10032161) is 5-[[3-[[[3,5-bis(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-[[[3,5-bis(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-[[[3,5-bis(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(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.
What is the InChIKey of 5-[[3-[[[3,5-bis(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 QMLWQXYADHWIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N5O2/c1-3-40(11-7-6-10-27(42)43)26-15-22-9-5-4-8-21(22)14-23(26)18-41(28-37-19-39(2)38-28)17-20-12-24(29(31,32)33)16-25(13-20)30(34,35)36/h12-16,19H,3-11,17-18H2,1-2H3,(H,42,43).
What are the key properties of 5-[[3-[[[3,5-bis(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-[[[3,5-bis(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 611.63 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[[3,5-bis(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 10032161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).