4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

C36H47N3O4 — CID 146510645

IUPAC4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(C(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C
InChIInChI=1S/C36H47N3O4/c1-24-19-30(17-18-33(24)43-5)26-11-9-25(10-12-26)22-38(34(40)27-13-15-28(16-14-27)35(41)42)32-8-6-7-29(20-32)31-21-37-39(23-31)36(2,3)4/h6-8,17-21,23,25-28H,9-16,22H2,1-5H3,(H,41,42)
InChIKeyDPRRRZOKKFXJBE-UHFFFAOYSA-N
MW585.79 g/mol
LogP7.82
Rot. Bonds8

About 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 146510645) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID146510645
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Name4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C2CCC(CN(C(=O)C3CCC(C(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C
InChIInChI=1S/C36H47N3O4/c1-24-19-30(17-18-33(24)43-5)26-11-9-25(10-12-26)22-38(34(40)27-13-15-28(16-14-27)35(41)42)32-8-6-7-29(20-32)31-21-37-39(23-31)36(2,3)4/h6-8,17-21,23,25-28H,9-16,22H2,1-5H3,(H,41,42)
InChIKeyDPRRRZOKKFXJBE-UHFFFAOYSA-N
XLogP7.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 146510645) is 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(C(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C.
What is the InChIKey of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is DPRRRZOKKFXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-24-19-30(17-18-33(24)43-5)26-11-9-25(10-12-26)22-38(34(40)27-13-15-28(16-14-27)35(41)42)32-8-6-7-29(20-32)31-21-37-39(23-31)36(2,3)4/h6-8,17-21,23,25-28H,9-16,22H2,1-5H3,(H,41,42).
What are the key properties of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 585.79 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146510645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).