3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid

C23H16F6N2O3 — CID 86670720

IUPAC3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N2O3/c1-12-3-4-13(21(33)34)9-18(12)17-5-6-30-11-19(17)31(2)20(32)14-7-15(22(24,25)26)10-16(8-14)23(27,28)29/h3-11H,1-2H3,(H,33,34)
InChIKeyLIGAVRYZGQXTDR-UHFFFAOYSA-N
MW482.38 g/mol
LogP6.07
Rot. Bonds4

About 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid

3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid (PubChem CID 86670720) has the molecular formula C23H16F6N2O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid
PubChem CID86670720
Molecular FormulaC23H16F6N2O3
Molecular Weight482.38 g/mol
Exact Mass482.11
IUPAC Name3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N2O3/c1-12-3-4-13(21(33)34)9-18(12)17-5-6-30-11-19(17)31(2)20(32)14-7-15(22(24,25)26)10-16(8-14)23(27,28)29/h3-11H,1-2H3,(H,33,34)
InChIKeyLIGAVRYZGQXTDR-UHFFFAOYSA-N
XLogP6.07
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid (CID 86670720) is 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1ccncc1N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid?
The InChIKey is LIGAVRYZGQXTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O3/c1-12-3-4-13(21(33)34)9-18(12)17-5-6-30-11-19(17)31(2)20(32)14-7-15(22(24,25)26)10-16(8-14)23(27,28)29/h3-11H,1-2H3,(H,33,34).
What are the key properties of 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid?
3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid has a molecular weight of 482.38 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-pyridinyl]-4-methylbenzoic acid is sourced from PubChem (CID 86670720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).