N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide

C23H28ClF3N4O3 — CID 138626746

About N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide (PubChem CID 138626746) has the molecular formula C23H28ClF3N4O3 and a molecular weight of 500.95 g/mol. Its IUPAC name is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide
• PubChem CID: 138626746
• Molecular Formula: C23H28ClF3N4O3
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CC(C1)[C@@H](NC(=O)C1CC(N3CC(F)(F)C3)CCN1)C2
• InChI: InChI=1S/C23H28ClF3N4O3/c24-16-2-1-15(6-17(16)25)34-10-20(32)30-22-7-13(8-22)19(9-22)29-21(33)18-5-14(3-4-28-18)31-11-23(26,27)12-31/h1-2,6,13-14,18-19,28H,3-5,7-12H2,(H,29,33)(H,30,32)/t13?,14?,18?,19-,22?/m0/s1
• InChIKey: CFBBVRZNEYKXJT-MCDPJZNWSA-N
• XLogP: 2.08
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide?

The IUPAC name of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide (CID 138626746) is N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(C1)[C@@H](NC(=O)C1CC(N3CC(F)(F)C3)CCN1)C2.

What is the InChIKey of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide?

The InChIKey is CFBBVRZNEYKXJT-MCDPJZNWSA-N. The full InChI is InChI=1S/C23H28ClF3N4O3/c24-16-2-1-15(6-17(16)25)34-10-20(32)30-22-7-13(8-22)19(9-22)29-21(33)18-5-14(3-4-28-18)31-11-23(26,27)12-31/h1-2,6,13-14,18-19,28H,3-5,7-12H2,(H,29,33)(H,30,32)/t13?,14?,18?,19-,22?/m0/s1.

What are the key properties of N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide?

N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide has a molecular weight of 500.95 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide is sourced from PubChem (CID 138626746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).