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

C27H30Cl2F2N4O3S — CID 169252179

IUPACN-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(CN2CCCC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C27H30Cl2F2N4O3S/c1-26(2,19-13-23(28)22(24(29)14-19)15-35-12-4-10-27(30,31)17-35)18-5-7-21(8-6-18)38-16-20-9-11-32-25(33-20)34-39(3,36)37/h5-9,11,13-14H,4,10,12,15-17H2,1-3H3,(H,32,33,34)
InChIKeyOBNAJPSCPMWYOD-UHFFFAOYSA-N
MW599.53 g/mol
LogP6.29
Rot. Bonds9

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

N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 169252179) has the molecular formula C27H30Cl2F2N4O3S and a molecular weight of 599.53 g/mol. Its IUPAC name is N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID169252179
Molecular FormulaC27H30Cl2F2N4O3S
Molecular Weight599.53 g/mol
Exact Mass598.14
IUPAC NameN-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(CN2CCCC(F)(F)C2)c(Cl)c1
InChIInChI=1S/C27H30Cl2F2N4O3S/c1-26(2,19-13-23(28)22(24(29)14-19)15-35-12-4-10-27(30,31)17-35)18-5-7-21(8-6-18)38-16-20-9-11-32-25(33-20)34-39(3,36)37/h5-9,11,13-14H,4,10,12,15-17H2,1-3H3,(H,32,33,34)
InChIKeyOBNAJPSCPMWYOD-UHFFFAOYSA-N
XLogP6.29
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]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-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 169252179) is N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(CN2CCCC(F)(F)C2)c(Cl)c1.
What is the InChIKey of N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is OBNAJPSCPMWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F2N4O3S/c1-26(2,19-13-23(28)22(24(29)14-19)15-35-12-4-10-27(30,31)17-35)18-5-7-21(8-6-18)38-16-20-9-11-32-25(33-20)34-39(3,36)37/h5-9,11,13-14H,4,10,12,15-17H2,1-3H3,(H,32,33,34).
What are the key properties of N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 599.53 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3,5-dichloro-4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 169252179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).