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

C27H28ClF2N5O3S — CID 170396829

IUPACN-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-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(N2CCCC(F)(F)C2)c(C#N)c1
InChIInChI=1S/C27H28ClF2N5O3S/c1-26(2,20-13-18(15-31)24(23(28)14-20)35-12-4-10-27(29,30)17-35)19-5-7-22(8-6-19)38-16-21-9-11-32-25(33-21)34-39(3,36)37/h5-9,11,13-14H,4,10,12,16-17H2,1-3H3,(H,32,33,34)
InChIKeyBXQGXZNFXPJRTP-UHFFFAOYSA-N
MW576.07 g/mol
LogP5.51
Rot. Bonds8

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

N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396829) 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-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170396829
Molecular FormulaC27H28ClF2N5O3S
Molecular Weight576.07 g/mol
Exact Mass575.16
IUPAC NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-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(N2CCCC(F)(F)C2)c(C#N)c1
InChIInChI=1S/C27H28ClF2N5O3S/c1-26(2,20-13-18(15-31)24(23(28)14-20)35-12-4-10-27(29,30)17-35)19-5-7-22(8-6-19)38-16-21-9-11-32-25(33-21)34-39(3,36)37/h5-9,11,13-14H,4,10,12,16-17H2,1-3H3,(H,32,33,34)
InChIKeyBXQGXZNFXPJRTP-UHFFFAOYSA-N
XLogP5.51
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.07
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-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-(3,3-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-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396829) is N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-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-(3,3-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-(3,3-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(N2CCCC(F)(F)C2)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is BXQGXZNFXPJRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O3S/c1-26(2,20-13-18(15-31)24(23(28)14-20)35-12-4-10-27(29,30)17-35)19-5-7-22(8-6-19)38-16-21-9-11-32-25(33-21)34-39(3,36)37/h5-9,11,13-14H,4,10,12,16-17H2,1-3H3,(H,32,33,34).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-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-(3,3-difluoropiperidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).