N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C26H27ClF4N6O3S — CID 67439430

About N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67439430) has the molecular formula C26H27ClF4N6O3S and a molecular weight of 615.05 g/mol. Its IUPAC name is N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• PubChem CID: 67439430
• Molecular Formula: C26H27ClF4N6O3S
• Molecular Weight: 615.05 g/mol
• Exact Mass: 614.15
• IUPAC Name: N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C26H27ClF4N6O3S/c1-16(17-5-7-21(20(28)14-17)35-41(2,39)40)25(38)33-15-18-6-8-22(26(29,30)31)34-23(18)36-10-12-37(13-11-36)24-19(27)4-3-9-32-24/h3-9,14,16,35H,10-13,15H2,1-2H3,(H,33,38)
• InChIKey: POVISUPNMKAOHM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.05
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The IUPAC name of N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67439430) is N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

What is the SMILES notation for N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The canonical SMILES for N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCN(c2ncccc2Cl)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The InChIKey is POVISUPNMKAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF4N6O3S/c1-16(17-5-7-21(20(28)14-17)35-41(2,39)40)25(38)33-15-18-6-8-22(26(29,30)31)34-23(18)36-10-12-37(13-11-36)24-19(27)4-3-9-32-24/h3-9,14,16,35H,10-13,15H2,1-2H3,(H,33,38).

What are the key properties of N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 615.05 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67439430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).