N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

C34H46N4O3 — CID 135330025

About N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide

N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (PubChem CID 135330025) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
• PubChem CID: 135330025
• Molecular Formula: C34H46N4O3
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.36
• IUPAC Name: N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)nc1C
• InChI: InChI=1S/C34H46N4O3/c1-23-32(41-5)18-17-31(36-23)25-11-9-24(10-12-25)21-37(33(40)26-13-15-30(39)16-14-26)29-8-6-7-27(19-29)28-20-35-38(22-28)34(2,3)4/h6-8,17-20,22,24-26,30,39H,9-16,21H2,1-5H3
• InChIKey: RXSCXPBTKJVZAJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide (CID 135330025) is N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is COc1ccc(C2CCC(CN(C(=O)C3CCC(O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)nc1C.

What is the InChIKey of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

The InChIKey is RXSCXPBTKJVZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O3/c1-23-32(41-5)18-17-31(36-23)25-11-9-24(10-12-25)21-37(33(40)26-13-15-30(39)16-14-26)29-8-6-7-27(19-29)28-20-35-38(22-28)34(2,3)4/h6-8,17-20,22,24-26,30,39H,9-16,21H2,1-5H3.

What are the key properties of N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide?

N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 558.77 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1-tert-butylpyrazol-4-yl)phenyl]-4-hydroxy-N-[[4-(5-methoxy-6-methyl-2-pyridinyl)cyclohexyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135330025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).