4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid

C23H19F3N2O3 — CID 143761378

IUPAC4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2cc(C3CC3)ccc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O3/c1-13-9-17(28-20-11-15(14-5-6-14)7-8-19(20)22(29)30)12-27-21(13)16-3-2-4-18(10-16)31-23(24,25)26/h2-4,7-12,14,28H,5-6H2,1H3,(H,29,30)
InChIKeyLRBSODGFDNUNNK-UHFFFAOYSA-N
MW428.41 g/mol
LogP6.27
Rot. Bonds6

About 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid

4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid (PubChem CID 143761378) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
PubChem CID143761378
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2cc(C3CC3)ccc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H19F3N2O3/c1-13-9-17(28-20-11-15(14-5-6-14)7-8-19(20)22(29)30)12-27-21(13)16-3-2-4-18(10-16)31-23(24,25)26/h2-4,7-12,14,28H,5-6H2,1H3,(H,29,30)
InChIKeyLRBSODGFDNUNNK-UHFFFAOYSA-N
XLogP6.27
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid (CID 143761378) is 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid is Cc1cc(Nc2cc(C3CC3)ccc2C(=O)O)cnc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
The InChIKey is LRBSODGFDNUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-13-9-17(28-20-11-15(14-5-6-14)7-8-19(20)22(29)30)12-27-21(13)16-3-2-4-18(10-16)31-23(24,25)26/h2-4,7-12,14,28H,5-6H2,1H3,(H,29,30).
What are the key properties of 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid?
4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid has a molecular weight of 428.41 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[5-methyl-6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 143761378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).