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

C28H30ClF3N6O3S — CID 170396814

IUPACN-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(N2CCN(CC(F)(F)F)CC2)c(C#N)c1
InChIInChI=1S/C28H30ClF3N6O3S/c1-27(2,20-4-6-23(7-5-20)41-17-22-8-9-34-26(35-22)36-42(3,39)40)21-14-19(16-33)25(24(29)15-21)38-12-10-37(11-13-38)18-28(30,31)32/h4-9,14-15H,10-13,17-18H2,1-3H3,(H,34,35,36)
InChIKeyPJIDENDUCZXNMX-UHFFFAOYSA-N
MW623.10 g/mol
LogP4.96
Rot. Bonds9

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

N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396814) has the molecular formula C28H30ClF3N6O3S and a molecular weight of 623.10 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170396814
Molecular FormulaC28H30ClF3N6O3S
Molecular Weight623.10 g/mol
Exact Mass622.17
IUPAC NameN-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(N2CCN(CC(F)(F)F)CC2)c(C#N)c1
InChIInChI=1S/C28H30ClF3N6O3S/c1-27(2,20-4-6-23(7-5-20)41-17-22-8-9-34-26(35-22)36-42(3,39)40)21-14-19(16-33)25(24(29)15-21)38-12-10-37(11-13-38)18-28(30,31)32/h4-9,14-15H,10-13,17-18H2,1-3H3,(H,34,35,36)
InChIKeyPJIDENDUCZXNMX-UHFFFAOYSA-N
XLogP4.96
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.10
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396814) is N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-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-(2,2,2-trifluoroethyl)piperazin-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(N2CCN(CC(F)(F)F)CC2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is PJIDENDUCZXNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O3S/c1-27(2,20-4-6-23(7-5-20)41-17-22-8-9-34-26(35-22)36-42(3,39)40)21-14-19(16-33)25(24(29)15-21)38-12-10-37(11-13-38)18-28(30,31)32/h4-9,14-15H,10-13,17-18H2,1-3H3,(H,34,35,36).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 623.10 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-5-cyano-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).