5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride

C28H30ClF9N4O2 — CID 10055139

IUPAC5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride
SMILESCCN(CCCCC(=O)O)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1.Cl
InChIInChI=1S/C28H29F9N4O2.ClH/c1-3-40(10-5-4-6-25(42)43)23-8-7-20(26(29,30)31)14-19(23)17-41(24-9-11-39(2)38-24)16-18-12-21(27(32,33)34)15-22(13-18)28(35,36)37;/h7-9,11-15H,3-6,10,16-17H2,1-2H3,(H,42,43);1H
InChIKeyJSSWHIWSMRHCPQ-UHFFFAOYSA-N
MW661.01 g/mol
LogP8.19
Rot. Bonds12

About 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride

5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride (PubChem CID 10055139) has the molecular formula C28H30ClF9N4O2 and a molecular weight of 661.01 g/mol. Its IUPAC name is 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride
PubChem CID10055139
Molecular FormulaC28H30ClF9N4O2
Molecular Weight661.01 g/mol
Exact Mass660.19
IUPAC Name5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride
SMILESCCN(CCCCC(=O)O)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1.Cl
InChIInChI=1S/C28H29F9N4O2.ClH/c1-3-40(10-5-4-6-25(42)43)23-8-7-20(26(29,30)31)14-19(23)17-41(24-9-11-39(2)38-24)16-18-12-21(27(32,33)34)15-22(13-18)28(35,36)37;/h7-9,11-15H,3-6,10,16-17H2,1-2H3,(H,42,43);1H
InChIKeyJSSWHIWSMRHCPQ-UHFFFAOYSA-N
XLogP8.19
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.01
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?
The IUPAC name of 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride (CID 10055139) is 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride is CCN(CCCCC(=O)O)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccn(C)n1.Cl.
What is the InChIKey of 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?
The InChIKey is JSSWHIWSMRHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F9N4O2.ClH/c1-3-40(10-5-4-6-25(42)43)23-8-7-20(26(29,30)31)14-19(23)17-41(24-9-11-39(2)38-24)16-18-12-21(27(32,33)34)15-22(13-18)28(35,36)37;/h7-9,11-15H,3-6,10,16-17H2,1-2H3,(H,42,43);1H.
What are the key properties of 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride?
5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride has a molecular weight of 661.01 g/mol, XLogP of 8.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]pentanoic acid;hydrochloride is sourced from PubChem (CID 10055139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).