2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid

C30H29F3N2O3 — CID 11375875

IUPAC2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid
SMILESCCCC(c1ccc(-c2cccc(C(F)(F)F)c2)nc1C)N(C)c1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C30H29F3N2O3/c1-4-8-26(22-13-14-25(34-19(22)2)20-9-7-10-21(17-20)30(31,32)33)35(3)27-15-16-28(38-18-29(36)37)24-12-6-5-11-23(24)27/h5-7,9-17,26H,4,8,18H2,1-3H3,(H,36,37)
InChIKeyUUFBFNDTCBTBNM-UHFFFAOYSA-N
MW522.57 g/mol
LogP7.67
Rot. Bonds9

About 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid

2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid (PubChem CID 11375875) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid
PubChem CID11375875
Molecular FormulaC30H29F3N2O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Name2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid
SMILESCCCC(c1ccc(-c2cccc(C(F)(F)F)c2)nc1C)N(C)c1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C30H29F3N2O3/c1-4-8-26(22-13-14-25(34-19(22)2)20-9-7-10-21(17-20)30(31,32)33)35(3)27-15-16-28(38-18-29(36)37)24-12-6-5-11-23(24)27/h5-7,9-17,26H,4,8,18H2,1-3H3,(H,36,37)
InChIKeyUUFBFNDTCBTBNM-UHFFFAOYSA-N
XLogP7.67
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid (CID 11375875) is 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid is CCCC(c1ccc(-c2cccc(C(F)(F)F)c2)nc1C)N(C)c1ccc(OCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid?
The InChIKey is UUFBFNDTCBTBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c1-4-8-26(22-13-14-25(34-19(22)2)20-9-7-10-21(17-20)30(31,32)33)35(3)27-15-16-28(38-18-29(36)37)24-12-6-5-11-23(24)27/h5-7,9-17,26H,4,8,18H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid?
2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid has a molecular weight of 522.57 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[1-[2-methyl-6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 11375875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).