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

C27H27ClF3N5O4S — CID 170396832

IUPACN-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC2CN(CC(F)(F)F)C2)c(C#N)c1
InChIInChI=1S/C27H27ClF3N5O4S/c1-26(2,18-4-6-21(7-5-18)39-15-20-8-9-33-25(34-20)35-41(3,37)38)19-10-17(12-32)24(23(28)11-19)40-22-13-36(14-22)16-27(29,30)31/h4-11,22H,13-16H2,1-3H3,(H,33,34,35)
InChIKeyISPFWSRXHYRPBP-UHFFFAOYSA-N
MW610.06 g/mol
LogP4.90
Rot. Bonds10

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

N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396832) has the molecular formula C27H27ClF3N5O4S and a molecular weight of 610.06 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170396832
Molecular FormulaC27H27ClF3N5O4S
Molecular Weight610.06 g/mol
Exact Mass609.14
IUPAC NameN-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC2CN(CC(F)(F)F)C2)c(C#N)c1
InChIInChI=1S/C27H27ClF3N5O4S/c1-26(2,18-4-6-21(7-5-18)39-15-20-8-9-33-25(34-20)35-41(3,37)38)19-10-17(12-32)24(23(28)11-19)40-22-13-36(14-22)16-27(29,30)31/h4-11,22H,13-16H2,1-3H3,(H,33,34,35)
InChIKeyISPFWSRXHYRPBP-UHFFFAOYSA-N
XLogP4.90
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]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-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396832) is N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC2CN(CC(F)(F)F)C2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is ISPFWSRXHYRPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O4S/c1-26(2,18-4-6-21(7-5-18)39-15-20-8-9-33-25(34-20)35-41(3,37)38)19-10-17(12-32)24(23(28)11-19)40-22-13-36(14-22)16-27(29,30)31/h4-11,22H,13-16H2,1-3H3,(H,33,34,35).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 610.06 g/mol, XLogP of 4.90, 10 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-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).