methyl 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]pentanoate

C31H37F6N5O2 — CID 10009577

IUPACmethyl 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]pentanoate
SMILESCCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C31H37F6N5O2/c1-4-41(12-8-7-11-28(43)44-3)27-16-23-10-6-5-9-22(23)15-24(27)19-42(29-38-20-40(2)39-29)18-21-13-25(30(32,33)34)17-26(14-21)31(35,36)37/h13-17,20H,4-12,18-19H2,1-3H3
InChIKeyYVYFDHNQSQVRLT-UHFFFAOYSA-N
MW625.66 g/mol
LogP7.11
Rot. Bonds12

About methyl 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]pentanoate

methyl 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]pentanoate (PubChem CID 10009577) has the molecular formula C31H37F6N5O2 and a molecular weight of 625.66 g/mol. Its IUPAC name is methyl 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]pentanoate.

Molecular Properties

Compound Namemethyl 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]pentanoate
PubChem CID10009577
Molecular FormulaC31H37F6N5O2
Molecular Weight625.66 g/mol
Exact Mass625.29
IUPAC Namemethyl 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]pentanoate
SMILESCCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C31H37F6N5O2/c1-4-41(12-8-7-11-28(43)44-3)27-16-23-10-6-5-9-22(23)15-24(27)19-42(29-38-20-40(2)39-29)18-21-13-25(30(32,33)34)17-26(14-21)31(35,36)37/h13-17,20H,4-12,18-19H2,1-3H3
InChIKeyYVYFDHNQSQVRLT-UHFFFAOYSA-N
XLogP7.11
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.66
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 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]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]pentanoate?
The IUPAC name of methyl 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]pentanoate (CID 10009577) is methyl 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]pentanoate.
What is the SMILES notation for methyl 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]pentanoate?
The canonical SMILES for methyl 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]pentanoate is CCN(CCCCC(=O)OC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.
What is the InChIKey of methyl 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]pentanoate?
The InChIKey is YVYFDHNQSQVRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F6N5O2/c1-4-41(12-8-7-11-28(43)44-3)27-16-23-10-6-5-9-22(23)15-24(27)19-42(29-38-20-40(2)39-29)18-21-13-25(30(32,33)34)17-26(14-21)31(35,36)37/h13-17,20H,4-12,18-19H2,1-3H3.
What are the key properties of methyl 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]pentanoate?
methyl 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]pentanoate has a molecular weight of 625.66 g/mol, XLogP of 7.11, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]pentanoate is sourced from PubChem (CID 10009577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).