4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

C25H20F6N2O3 — CID 87749748

IUPAC4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C25H20F6N2O3/c1-14-9-18(12-21(33-14)22(34)32-13-15-3-2-4-19(26)10-15)24(27,28)8-7-16-5-6-17(23(35)36)11-20(16)25(29,30)31/h2-6,9-12H,7-8,13H2,1H3,(H,32,34)(H,35,36)
InChIKeyQTMQSPYGNJARQO-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.90
Rot. Bonds8

About 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid

4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 87749748) has the molecular formula C25H20F6N2O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
PubChem CID87749748
Molecular FormulaC25H20F6N2O3
Molecular Weight510.43 g/mol
Exact Mass510.14
IUPAC Name4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C25H20F6N2O3/c1-14-9-18(12-21(33-14)22(34)32-13-15-3-2-4-19(26)10-15)24(27,28)8-7-16-5-6-17(23(35)36)11-20(16)25(29,30)31/h2-6,9-12H,7-8,13H2,1H3,(H,32,34)(H,35,36)
InChIKeyQTMQSPYGNJARQO-UHFFFAOYSA-N
XLogP5.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid (CID 87749748) is 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is Cc1cc(C(F)(F)CCc2ccc(C(=O)O)cc2C(F)(F)F)cc(C(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is QTMQSPYGNJARQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O3/c1-14-9-18(12-21(33-14)22(34)32-13-15-3-2-4-19(26)10-15)24(27,28)8-7-16-5-6-17(23(35)36)11-20(16)25(29,30)31/h2-6,9-12H,7-8,13H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid?
4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 510.43 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 87749748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).