3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid

C31H34F3N3O3 — CID 25265390

IUPAC3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid
SMILESCc1cc(Nc2cc(OCCCNC34CC5CC(C3)CC(C(=O)O)(C5)C4)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H34F3N3O3/c1-19-9-27(25-5-2-3-6-26(25)36-19)37-23-11-22(31(32,33)34)12-24(13-23)40-8-4-7-35-30-16-20-10-21(17-30)15-29(14-20,18-30)28(38)39/h2-3,5-6,9,11-13,20-21,35H,4,7-8,10,14-18H2,1H3,(H,36,37)(H,38,39)
InChIKeyFEZGNNPOIKCGGX-UHFFFAOYSA-N
MW553.63 g/mol
LogP7.09
Rot. Bonds9

About 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid

3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid (PubChem CID 25265390) has the molecular formula C31H34F3N3O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid
PubChem CID25265390
Molecular FormulaC31H34F3N3O3
Molecular Weight553.63 g/mol
Exact Mass553.26
IUPAC Name3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid
SMILESCc1cc(Nc2cc(OCCCNC34CC5CC(C3)CC(C(=O)O)(C5)C4)cc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C31H34F3N3O3/c1-19-9-27(25-5-2-3-6-26(25)36-19)37-23-11-22(31(32,33)34)12-24(13-23)40-8-4-7-35-30-16-20-10-21(17-30)15-29(14-20,18-30)28(38)39/h2-3,5-6,9,11-13,20-21,35H,4,7-8,10,14-18H2,1H3,(H,36,37)(H,38,39)
InChIKeyFEZGNNPOIKCGGX-UHFFFAOYSA-N
XLogP7.09
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 57.09
H-Bond Donors ≤ 53
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 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid?
The IUPAC name of 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid (CID 25265390) is 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid?
The canonical SMILES for 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid is Cc1cc(Nc2cc(OCCCNC34CC5CC(C3)CC(C(=O)O)(C5)C4)cc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid?
The InChIKey is FEZGNNPOIKCGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O3/c1-19-9-27(25-5-2-3-6-26(25)36-19)37-23-11-22(31(32,33)34)12-24(13-23)40-8-4-7-35-30-16-20-10-21(17-30)15-29(14-20,18-30)28(38)39/h2-3,5-6,9,11-13,20-21,35H,4,7-8,10,14-18H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid?
3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid has a molecular weight of 553.63 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(2-methylquinolin-4-yl)amino]-5-(trifluoromethyl)phenoxy]propylamino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25265390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).