N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C27H28ClF2N5O3S — CID 170396812

About N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396812) has the molecular formula C27H28ClF2N5O3S and a molecular weight of 576.07 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• PubChem CID: 170396812
• Molecular Formula: C27H28ClF2N5O3S
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.16
• IUPAC Name: N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(N2CCC(F)(F)CC2)c(C#N)c1
• InChI: InChI=1S/C27H28ClF2N5O3S/c1-26(2,20-14-18(16-31)24(23(28)15-20)35-12-9-27(29,30)10-13-35)19-4-6-22(7-5-19)38-17-21-8-11-32-25(33-21)34-39(3,36)37/h4-8,11,14-15H,9-10,12-13,17H2,1-3H3,(H,32,33,34)
• InChIKey: RRAGWGPQMHXQBA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396812) is N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(N2CCC(F)(F)CC2)c(C#N)c1.

What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

The InChIKey is RRAGWGPQMHXQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3S/c1-26(2,20-14-18(16-31)24(23(28)15-20)35-12-9-27(29,30)10-13-35)19-4-6-22(7-5-19)38-17-21-8-11-32-25(33-21)34-39(3,36)37/h4-8,11,14-15H,9-10,12-13,17H2,1-3H3,(H,32,33,34).

What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?

N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 576.07 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[2-[3-chloro-5-cyano-4-(4,4-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).