(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

C27H38ClFN4O3 — CID 167012522

About (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide

(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 167012522) has the molecular formula C27H38ClFN4O3 and a molecular weight of 521.08 g/mol. Its IUPAC name is (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
• PubChem CID: 167012522
• Molecular Formula: C27H38ClFN4O3
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.26
• IUPAC Name: (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
• SMILES: CN1NCC(C2CCCCC2)C1CNC(=O)[C@@H]1C[C@H](NC(=O)COc2ccc(Cl)c(F)c2)C2CC1C2
• InChI: InChI=1S/C27H38ClFN4O3/c1-33-25(21(13-31-33)16-5-3-2-4-6-16)14-30-27(35)20-12-24(18-9-17(20)10-18)32-26(34)15-36-19-7-8-22(28)23(29)11-19/h7-8,11,16-18,20-21,24-25,31H,2-6,9-10,12-15H2,1H3,(H,30,35)(H,32,34)/t17?,18?,20-,21?,24+,25?/m1/s1
• InChIKey: XRHNKNVNCOTNBA-FAYFMULSSA-N
• XLogP: 3.52
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

The IUPAC name of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide (CID 167012522) is (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

The canonical SMILES for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is CN1NCC(C2CCCCC2)C1CNC(=O)[C@@H]1C[C@H](NC(=O)COc2ccc(Cl)c(F)c2)C2CC1C2.

What is the InChIKey of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

The InChIKey is XRHNKNVNCOTNBA-FAYFMULSSA-N. The full InChI is InChI=1S/C27H38ClFN4O3/c1-33-25(21(13-31-33)16-5-3-2-4-6-16)14-30-27(35)20-12-24(18-9-17(20)10-18)32-26(34)15-36-19-7-8-22(28)23(29)11-19/h7-8,11,16-18,20-21,24-25,31H,2-6,9-10,12-15H2,1H3,(H,30,35)(H,32,34)/t17?,18?,20-,21?,24+,25?/m1/s1.

What are the key properties of (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide?

(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 521.08 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 167012522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).