5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid

C24H21F4N3O3 — CID 91165640

IUPAC5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C24H21F4N3O3/c1-15-11-18(19(25)9-7-16-8-10-20(23(33)34)29-13-16)12-21(30-15)22(32)31(24(26,27)28)14-17-5-3-2-4-6-17/h2-6,8,10-13,19H,7,9,14H2,1H3,(H,33,34)
InChIKeySPMCQXXAHRPLKW-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.29
Rot. Bonds8

About 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid

5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid (PubChem CID 91165640) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid
PubChem CID91165640
Molecular FormulaC24H21F4N3O3
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C24H21F4N3O3/c1-15-11-18(19(25)9-7-16-8-10-20(23(33)34)29-13-16)12-21(30-15)22(32)31(24(26,27)28)14-17-5-3-2-4-6-17/h2-6,8,10-13,19H,7,9,14H2,1H3,(H,33,34)
InChIKeySPMCQXXAHRPLKW-UHFFFAOYSA-N
XLogP5.29
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid (CID 91165640) is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid is Cc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)N(Cc2ccccc2)C(F)(F)F)n1.
What is the InChIKey of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid?
The InChIKey is SPMCQXXAHRPLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c1-15-11-18(19(25)9-7-16-8-10-20(23(33)34)29-13-16)12-21(30-15)22(32)31(24(26,27)28)14-17-5-3-2-4-6-17/h2-6,8,10-13,19H,7,9,14H2,1H3,(H,33,34).
What are the key properties of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid has a molecular weight of 475.44 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91165640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).