N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C24H27F3N6O3S — CID 142497308

IUPACN-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C24H27F3N6O3S/c1-36-21-13-16(15-9-11-28-12-10-15)7-8-20(21)31-23-29-14-17(24(25,26)27)22(32-23)30-18-5-3-4-6-19(18)33-37(2,34)35/h3-8,13-15,28,33H,9-12H2,1-2H3,(H2,29,30,31,32)
InChIKeyRHEYEGYRLXRYEZ-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.83
Rot. Bonds8

About N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 142497308) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID142497308
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC NameN-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCOc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIInChI=1S/C24H27F3N6O3S/c1-36-21-13-16(15-9-11-28-12-10-15)7-8-20(21)31-23-29-14-17(24(25,26)27)22(32-23)30-18-5-3-4-6-19(18)33-37(2,34)35/h3-8,13-15,28,33H,9-12H2,1-2H3,(H2,29,30,31,32)
InChIKeyRHEYEGYRLXRYEZ-UHFFFAOYSA-N
XLogP4.83
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 142497308) is N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is COc1cc(C2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2NS(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is RHEYEGYRLXRYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-36-21-13-16(15-9-11-28-12-10-15)7-8-20(21)31-23-29-14-17(24(25,26)27)22(32-23)30-18-5-3-4-6-19(18)33-37(2,34)35/h3-8,13-15,28,33H,9-12H2,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 536.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-methoxy-4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 142497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).