N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide

C22H28F2N8O4S — CID 46917723

IUPACN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H28F2N8O4S/c1-35-16-5-3-4-15-17(16)25-19(18(23)24)32(15)22-27-20(26-21(28-22)31-10-12-36-13-11-31)30-8-6-14(7-9-30)29-37(2,33)34/h3-5,14,18,29H,6-13H2,1-2H3
InChIKeyFSGCPCNEYHITDA-UHFFFAOYSA-N
MW538.58 g/mol
LogP1.51
Rot. Bonds7

About N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide

N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 46917723) has the molecular formula C22H28F2N8O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
PubChem CID46917723
Molecular FormulaC22H28F2N8O4S
Molecular Weight538.58 g/mol
Exact Mass538.19
IUPAC NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H28F2N8O4S/c1-35-16-5-3-4-15-17(16)25-19(18(23)24)32(15)22-27-20(26-21(28-22)31-10-12-36-13-11-31)30-8-6-14(7-9-30)29-37(2,33)34/h3-5,14,18,29H,6-13H2,1-2H3
InChIKeyFSGCPCNEYHITDA-UHFFFAOYSA-N
XLogP1.51
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide (CID 46917723) is N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(NS(C)(=O)=O)CC2)n1.
What is the InChIKey of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is FSGCPCNEYHITDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O4S/c1-35-16-5-3-4-15-17(16)25-19(18(23)24)32(15)22-27-20(26-21(28-22)31-10-12-36-13-11-31)30-8-6-14(7-9-30)29-37(2,33)34/h3-5,14,18,29H,6-13H2,1-2H3.
What are the key properties of N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide?
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 538.58 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 46917723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).