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

C23H30F2N8O4S — CID 46917428

IUPACN-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCC(CNS(C)(=O)=O)C2)n1
InChIInChI=1S/C23H30F2N8O4S/c1-36-17-7-3-6-16-18(17)27-20(19(24)25)33(16)23-29-21(31-9-11-37-12-10-31)28-22(30-23)32-8-4-5-15(14-32)13-26-38(2,34)35/h3,6-7,15,19,26H,4-5,8-14H2,1-2H3
InChIKeyKCFDGZLDCHUDKS-UHFFFAOYSA-N
MW552.61 g/mol
LogP1.76
Rot. Bonds8

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

N-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 46917428) has the molecular formula C23H30F2N8O4S and a molecular weight of 552.61 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-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID46917428
Molecular FormulaC23H30F2N8O4S
Molecular Weight552.61 g/mol
Exact Mass552.21
IUPAC NameN-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCC(CNS(C)(=O)=O)C2)n1
InChIInChI=1S/C23H30F2N8O4S/c1-36-17-7-3-6-16-18(17)27-20(19(24)25)33(16)23-29-21(31-9-11-37-12-10-31)28-22(30-23)32-8-4-5-15(14-32)13-26-38(2,34)35/h3,6-7,15,19,26H,4-5,8-14H2,1-2H3
InChIKeyKCFDGZLDCHUDKS-UHFFFAOYSA-N
XLogP1.76
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 51.76
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-3-yl]methyl]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-3-yl]methyl]methanesulfonamide (CID 46917428) is N-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]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-3-yl]methyl]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-3-yl]methyl]methanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCC(CNS(C)(=O)=O)C2)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-3-yl]methyl]methanesulfonamide?
The InChIKey is KCFDGZLDCHUDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N8O4S/c1-36-17-7-3-6-16-18(17)27-20(19(24)25)33(16)23-29-21(31-9-11-37-12-10-31)28-22(30-23)32-8-4-5-15(14-32)13-26-38(2,34)35/h3,6-7,15,19,26H,4-5,8-14H2,1-2H3.
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-3-yl]methyl]methanesulfonamide?
N-[[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 552.61 g/mol, XLogP of 1.76, 8 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-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 46917428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).