(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide

C24H32F2N2O2S — CID 167623589

About (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide (PubChem CID 167623589) has the molecular formula C24H32F2N2O2S and a molecular weight of 450.60 g/mol. Its IUPAC name is (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide
• PubChem CID: 167623589
• Molecular Formula: C24H32F2N2O2S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.22
• IUPAC Name: (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide
• SMILES: Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(C)(F)F)CC2)s1
• InChI: InChI=1S/C24H32F2N2O2S/c1-16-5-10-21(31-16)20(24(11-12-24)23(2,25)26)14-22(30)27-15-18(28(3)4)13-17-6-8-19(29)9-7-17/h5-10,18,20,29H,11-15H2,1-4H3,(H,27,30)/t18-,20+/m0/s1
• InChIKey: XFMPPHROPNXCJN-AZUAARDMSA-N
• XLogP: 4.96
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide?

The IUPAC name of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide (CID 167623589) is (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide.

What is the SMILES notation for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide?

The canonical SMILES for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide is Cc1ccc([C@@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(C)(F)F)CC2)s1.

What is the InChIKey of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide?

The InChIKey is XFMPPHROPNXCJN-AZUAARDMSA-N. The full InChI is InChI=1S/C24H32F2N2O2S/c1-16-5-10-21(31-16)20(24(11-12-24)23(2,25)26)14-22(30)27-15-18(28(3)4)13-17-6-8-19(29)9-7-17/h5-10,18,20,29H,11-15H2,1-4H3,(H,27,30)/t18-,20+/m0/s1.

What are the key properties of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide?

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide has a molecular weight of 450.60 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methylthiophen-2-yl)propanamide is sourced from PubChem (CID 167623589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).