4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid

C23H24ClFN6O3 — CID 46225536

IUPAC4-[[5-[2-[(3-chloro-4-fluorophenyl)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(Cl)c2)n1
InChIInChI=1S/C23H24ClFN6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-19(25)18(24)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34)
InChIKeyKRURVPHOIGLEOS-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.66
Rot. Bonds7

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

4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 46225536) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID46225536
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name4-[[5-[2-[(3-chloro-4-fluorophenyl)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(Cl)c2)n1
InChIInChI=1S/C23H24ClFN6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-19(25)18(24)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34)
InChIKeyKRURVPHOIGLEOS-UHFFFAOYSA-N
XLogP3.66
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid (CID 46225536) is 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[2-[(3-chloro-4-fluorophenyl)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(Cl)c2)n1.
What is the InChIKey of 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KRURVPHOIGLEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-19(25)18(24)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34).
What are the key properties of 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 486.94 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46225536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).