2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide

C29H34F7N3O3S — CID 11512949

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide (PubChem CID 11512949) has the molecular formula C29H34F7N3O3S and a molecular weight of 637.66 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
• PubChem CID: 11512949
• Molecular Formula: C29H34F7N3O3S
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.22
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C2CN(S(C)(=O)=O)C2)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F7N3O3S/c1-17-10-21(30)6-7-23(17)24-16-38(22-14-39(15-22)43(5,41)42)9-8-25(24)37(4)26(40)27(2,3)18-11-19(28(31,32)33)13-20(12-18)29(34,35)36/h6-7,10-13,22,24-25H,8-9,14-16H2,1-5H3/t24-,25+/m1/s1
• InChIKey: GVMSZXWTCUOVPD-RPBOFIJWSA-N
• XLogP: 5.41
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide (CID 11512949) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1[C@H]1CN(C2CN(S(C)(=O)=O)C2)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

The InChIKey is GVMSZXWTCUOVPD-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H34F7N3O3S/c1-17-10-21(30)6-7-23(17)24-16-38(22-14-39(15-22)43(5,41)42)9-8-25(24)37(4)26(40)27(2,3)18-11-19(28(31,32)33)13-20(12-18)29(34,35)36/h6-7,10-13,22,24-25H,8-9,14-16H2,1-5H3/t24-,25+/m1/s1.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide has a molecular weight of 637.66 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11512949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).