4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H27ClFN3O3 — CID 118045724

About 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045724) has the molecular formula C26H27ClFN3O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
• PubChem CID: 118045724
• Molecular Formula: C26H27ClFN3O3
• Molecular Weight: 483.97 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
• SMILES: Nc1ncc(C2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
• InChI: InChI=1S/C26H27ClFN3O3/c27-19-3-1-2-17(10-19)24(14-32)31-26(34)21-9-6-16(12-23(21)28)22-11-18(13-30-25(22)29)15-4-7-20(33)8-5-15/h1-3,6,9-13,15,20,24,32-33H,4-5,7-8,14H2,(H2,29,30)(H,31,34)/t15?,20?,24-/m1/s1
• InChIKey: IHVSPGLHRYHSQR-AVOWJZEKSA-N
• XLogP: 4.61
• TPSA: 108.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.97
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The IUPAC name of 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045724) is 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Nc1ncc(C2CCC(O)CC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.

What is the InChIKey of 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The InChIKey is IHVSPGLHRYHSQR-AVOWJZEKSA-N. The full InChI is InChI=1S/C26H27ClFN3O3/c27-19-3-1-2-17(10-19)24(14-32)31-26(34)21-9-6-16(12-23(21)28)22-11-18(13-30-25(22)29)15-4-7-20(33)8-5-15/h1-3,6,9-13,15,20,24,32-33H,4-5,7-8,14H2,(H2,29,30)(H,31,34)/t15?,20?,24-/m1/s1.

What are the key properties of 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 483.97 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).