4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

C24H24F4N6O3 — CID 46225537

IUPAC4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H24F4N6O3/c1-13-8-17(21-31-33-34(32-21)12-14-2-5-16(6-3-14)23(36)37)10-20(30-13)22(35)29-11-15-4-7-19(25)18(9-15)24(26,27)28/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,29,35)(H,36,37)
InChIKeyYNQZHWGWDJBKDI-UHFFFAOYSA-N
MW520.49 g/mol
LogP4.02
Rot. Bonds7

About 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 46225537) has the molecular formula C24H24F4N6O3 and a molecular weight of 520.49 g/mol. Its IUPAC name is 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID46225537
Molecular FormulaC24H24F4N6O3
Molecular Weight520.49 g/mol
Exact Mass520.18
IUPAC Name4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C24H24F4N6O3/c1-13-8-17(21-31-33-34(32-21)12-14-2-5-16(6-3-14)23(36)37)10-20(30-13)22(35)29-11-15-4-7-19(25)18(9-15)24(26,27)28/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,29,35)(H,36,37)
InChIKeyYNQZHWGWDJBKDI-UHFFFAOYSA-N
XLogP4.02
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 46225537) is 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(-c2nnn(CC3CCC(C(=O)O)CC3)n2)cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YNQZHWGWDJBKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O3/c1-13-8-17(21-31-33-34(32-21)12-14-2-5-16(6-3-14)23(36)37)10-20(30-13)22(35)29-11-15-4-7-19(25)18(9-15)24(26,27)28/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,29,35)(H,36,37).
What are the key properties of 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 520.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46225537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).