3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide

C29H32F5N5O2S — CID 144917282

About 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide (PubChem CID 144917282) has the molecular formula C29H32F5N5O2S and a molecular weight of 609.67 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
• PubChem CID: 144917282
• Molecular Formula: C29H32F5N5O2S
• Molecular Weight: 609.67 g/mol
• Exact Mass: 609.22
• IUPAC Name: 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
• SMILES: CCCS(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C29H32F5N5O2S/c1-2-14-42(41)39-13-12-35-18-22(39)10-11-23-25(31)4-3-5-26(23)38-27(40)15-24(19-6-8-21(30)9-7-19)20-16-36-28(37-17-20)29(32,33)34/h3-9,16-17,22,24,35H,2,10-15,18H2,1H3,(H,38,40)
• InChIKey: QNHUJBSNYZIRAA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?

The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide (CID 144917282) is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide.

What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?

The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide is CCCS(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?

The InChIKey is QNHUJBSNYZIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N5O2S/c1-2-14-42(41)39-13-12-35-18-22(39)10-11-23-25(31)4-3-5-26(23)38-27(40)15-24(19-6-8-21(30)9-7-19)20-16-36-28(37-17-20)29(32,33)34/h3-9,16-17,22,24,35H,2,10-15,18H2,1H3,(H,38,40).

What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide?

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide has a molecular weight of 609.67 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 144917282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).