N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide

C26H37ClN2O3 — CID 58457432

About N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 58457432) has the molecular formula C26H37ClN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide
• PubChem CID: 58457432
• Molecular Formula: C26H37ClN2O3
• Molecular Weight: 461.05 g/mol
• Exact Mass: 460.25
• IUPAC Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide
• SMILES: CC(C)[C@@H](NC(=O)CC1=C(O)CCC=C1)C(=O)N1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C26H37ClN2O3/c1-17(2)24(28-23(31)15-19-7-5-6-8-22(19)30)25(32)29-14-13-21(26(3,4)16-29)18-9-11-20(27)12-10-18/h5,7,9,11,17,21,24,30H,6,8,10,12-16H2,1-4H3,(H,28,31)/t21-,24-/m1/s1
• InChIKey: FDFJLWKPUHYFGM-ZJSXRUAMSA-N
• XLogP: 5.40
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.05
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide?

The IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide (CID 58457432) is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide.

What is the SMILES notation for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide?

The canonical SMILES for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide is CC(C)[C@@H](NC(=O)CC1=C(O)CCC=C1)C(=O)N1CC[C@H](C2=CC=C(Cl)CC2)C(C)(C)C1.

What is the InChIKey of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide?

The InChIKey is FDFJLWKPUHYFGM-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H37ClN2O3/c1-17(2)24(28-23(31)15-19-7-5-6-8-22(19)30)25(32)29-14-13-21(26(3,4)16-29)18-9-11-20(27)12-10-18/h5,7,9,11,17,21,24,30H,6,8,10,12-16H2,1-4H3,(H,28,31)/t21-,24-/m1/s1.

What are the key properties of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide?

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 461.05 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-hydroxycyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 58457432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).