5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

C26H31Cl2FN2O4S — CID 118353658

About 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118353658) has the molecular formula C26H31Cl2FN2O4S and a molecular weight of 557.52 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• PubChem CID: 118353658
• Molecular Formula: C26H31Cl2FN2O4S
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.14
• IUPAC Name: 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
• SMILES: C[C@H](Cc1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1
• InChI: InChI=1S/C26H31Cl2FN2O4S/c1-16(8-18-9-20(27)11-21(28)10-18)31-7-3-4-17(14-31)15-35-25-13-24(29)23(12-22(25)19-5-6-19)26(32)30-36(2,33)34/h9-13,16-17,19H,3-8,14-15H2,1-2H3,(H,30,32)/t16-,17+/m1/s1
• InChIKey: QSLWKQGYDWYJMH-SJORKVTESA-N
• XLogP: 5.42
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The IUPAC name of 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118353658) is 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

What is the SMILES notation for 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The canonical SMILES for 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is C[C@H](Cc1cc(Cl)cc(Cl)c1)N1CCC[C@H](COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)C1.

What is the InChIKey of 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

The InChIKey is QSLWKQGYDWYJMH-SJORKVTESA-N. The full InChI is InChI=1S/C26H31Cl2FN2O4S/c1-16(8-18-9-20(27)11-21(28)10-18)31-7-3-4-17(14-31)15-35-25-13-24(29)23(12-22(25)19-5-6-19)26(32)30-36(2,33)34/h9-13,16-17,19H,3-8,14-15H2,1-2H3,(H,30,32)/t16-,17+/m1/s1.

What are the key properties of 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?

5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 557.52 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[(3S)-1-[(2R)-1-(3,5-dichlorophenyl)propan-2-yl]piperidin-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118353658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).