5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid

C28H19F3N2O2 — CID 25224645

IUPAC5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-11-3-9-22-19(13-14-32-26(22)24)18-6-1-5-17(15-18)16-33-25-12-4-7-20-21(25)8-2-10-23(20)27(34)35/h1-15,33H,16H2,(H,34,35)
InChIKeyDMNFLHCDQDPXFH-UHFFFAOYSA-N
MW472.47 g/mol
LogP7.38
Rot. Bonds5

About 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid

5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid (PubChem CID 25224645) has the molecular formula C28H19F3N2O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
PubChem CID25224645
Molecular FormulaC28H19F3N2O2
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-11-3-9-22-19(13-14-32-26(22)24)18-6-1-5-17(15-18)16-33-25-12-4-7-20-21(25)8-2-10-23(20)27(34)35/h1-15,33H,16H2,(H,34,35)
InChIKeyDMNFLHCDQDPXFH-UHFFFAOYSA-N
XLogP7.38
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid (CID 25224645) is 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid is O=C(O)c1cccc2c(NCc3cccc(-c4ccnc5c(C(F)(F)F)cccc45)c3)cccc12.
What is the InChIKey of 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
The InChIKey is DMNFLHCDQDPXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2/c29-28(30,31)24-11-3-9-22-19(13-14-32-26(22)24)18-6-1-5-17(15-18)16-33-25-12-4-7-20-21(25)8-2-10-23(20)27(34)35/h1-15,33H,16H2,(H,34,35).
What are the key properties of 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid?
5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid has a molecular weight of 472.47 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 25224645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).