[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C32H35FN2O4 — CID 68883367

About [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 68883367) has the molecular formula C32H35FN2O4 and a molecular weight of 530.64 g/mol. Its IUPAC name is [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

• Compound Name: [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• PubChem CID: 68883367
• Molecular Formula: C32H35FN2O4
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.26
• IUPAC Name: [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
• SMILES: Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C2CCCCC2N)C[C@@H]1C(=O)c1cccc(O)c1
• InChI: InChI=1S/C32H35FN2O4/c1-19-24(11-6-12-27(19)33)30-25(31(38)20-7-4-9-22(36)15-20)17-35(29-14-3-2-13-28(29)34)18-26(30)32(39)21-8-5-10-23(37)16-21/h4-12,15-16,25-26,28-30,36-37H,2-3,13-14,17-18,34H2,1H3/t25-,26-,28?,29?/m0/s1
• InChIKey: WDKXHESRBYBIPK-YVXWPXBXSA-N
• XLogP: 5.21
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The IUPAC name of [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (CID 68883367) is [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

What is the SMILES notation for [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The canonical SMILES for [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C2CCCCC2N)C[C@@H]1C(=O)c1cccc(O)c1.

What is the InChIKey of [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

The InChIKey is WDKXHESRBYBIPK-YVXWPXBXSA-N. The full InChI is InChI=1S/C32H35FN2O4/c1-19-24(11-6-12-27(19)33)30-25(31(38)20-7-4-9-22(36)15-20)17-35(29-14-3-2-13-28(29)34)18-26(30)32(39)21-8-5-10-23(37)16-21/h4-12,15-16,25-26,28-30,36-37H,2-3,13-14,17-18,34H2,1H3/t25-,26-,28?,29?/m0/s1.

What are the key properties of [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?

[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 530.64 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 68883367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).