N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide

C27H40FN3O3 — CID 118544593

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide (PubChem CID 118544593) has the molecular formula C27H40FN3O3 and a molecular weight of 473.63 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide
• PubChem CID: 118544593
• Molecular Formula: C27H40FN3O3
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.31
• IUPAC Name: N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC1CCC(O)CC1
• InChI: InChI=1S/C27H40FN3O3/c1-18-16-30(11-12-31(18)27(34)21-5-3-4-6-21)17-22-14-23(28)15-25(19(22)2)29-26(33)13-20-7-9-24(32)10-8-20/h14-15,18,20-21,24,32H,3-13,16-17H2,1-2H3,(H,29,33)/t18-,20?,24?/m0/s1
• InChIKey: QIYLUJKGAMIKPH-ZGIGLSJSSA-N
• XLogP: 4.24
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide?

The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide (CID 118544593) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide.

What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide?

The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC1CCC(O)CC1.

What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide?

The InChIKey is QIYLUJKGAMIKPH-ZGIGLSJSSA-N. The full InChI is InChI=1S/C27H40FN3O3/c1-18-16-30(11-12-31(18)27(34)21-5-3-4-6-21)17-22-14-23(28)15-25(19(22)2)29-26(33)13-20-7-9-24(32)10-8-20/h14-15,18,20-21,24,32H,3-13,16-17H2,1-2H3,(H,29,33)/t18-,20?,24?/m0/s1.

What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide?

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide has a molecular weight of 473.63 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-2-(4-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 118544593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).