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

C26H37F2N9O4S — CID 46917354

IUPACN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(=O)(=O)CCN(C)C)CC2)n1
InChIInChI=1S/C26H37F2N9O4S/c1-33(2)14-17-42(38,39)34(3)18-8-10-35(11-9-18)24-30-25(36-12-15-41-16-13-36)32-26(31-24)37-19-6-5-7-20(40-4)21(19)29-23(37)22(27)28/h5-7,18,22H,8-17H2,1-4H3
InChIKeyZFZBJUZHFVUOKP-UHFFFAOYSA-N
MW609.70 g/mol
LogP1.79
Rot. Bonds10

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

N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide (PubChem CID 46917354) has the molecular formula C26H37F2N9O4S and a molecular weight of 609.70 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]-2-(dimethylamino)-N-methylethanesulfonamide.

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]-2-(dimethylamino)-N-methylethanesulfonamide
PubChem CID46917354
Molecular FormulaC26H37F2N9O4S
Molecular Weight609.70 g/mol
Exact Mass609.27
IUPAC NameN-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(=O)(=O)CCN(C)C)CC2)n1
InChIInChI=1S/C26H37F2N9O4S/c1-33(2)14-17-42(38,39)34(3)18-8-10-35(11-9-18)24-30-25(36-12-15-41-16-13-36)32-26(31-24)37-19-6-5-7-20(40-4)21(19)29-23(37)22(27)28/h5-7,18,22H,8-17H2,1-4H3
InChIKeyZFZBJUZHFVUOKP-UHFFFAOYSA-N
XLogP1.79
TPSA122.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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]-2-(dimethylamino)-N-methylethanesulfonamide?
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]-2-(dimethylamino)-N-methylethanesulfonamide (CID 46917354) is N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide.
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]-2-(dimethylamino)-N-methylethanesulfonamide?
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]-2-(dimethylamino)-N-methylethanesulfonamide is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(N(C)S(=O)(=O)CCN(C)C)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]-2-(dimethylamino)-N-methylethanesulfonamide?
The InChIKey is ZFZBJUZHFVUOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N9O4S/c1-33(2)14-17-42(38,39)34(3)18-8-10-35(11-9-18)24-30-25(36-12-15-41-16-13-36)32-26(31-24)37-19-6-5-7-20(40-4)21(19)29-23(37)22(27)28/h5-7,18,22H,8-17H2,1-4H3.
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]-2-(dimethylamino)-N-methylethanesulfonamide?
N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]-2-(dimethylamino)-N-methylethanesulfonamide has a molecular weight of 609.70 g/mol, XLogP of 1.79, 10 rotatable bonds, 0 hydrogen bond donors, and 12 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]-2-(dimethylamino)-N-methylethanesulfonamide is sourced from PubChem (CID 46917354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).