4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine

C27H31F2N9O4S — CID 46917285

IUPAC4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccncc3)CC2)n1
InChIInChI=1S/C27H31F2N9O4S/c1-41-21-4-2-3-20-22(21)31-24(23(28)29)38(20)27-33-25(32-26(34-27)36-14-16-42-17-15-36)35-10-12-37(13-11-35)43(39,40)18-7-19-5-8-30-9-6-19/h2-6,8-9,23H,7,10-18H2,1H3
InChIKeyIMNGYBILQSKDMH-UHFFFAOYSA-N
MW615.67 g/mol
LogP2.08
Rot. Bonds9

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine (PubChem CID 46917285) has the molecular formula C27H31F2N9O4S and a molecular weight of 615.67 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
PubChem CID46917285
Molecular FormulaC27H31F2N9O4S
Molecular Weight615.67 g/mol
Exact Mass615.22
IUPAC Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccncc3)CC2)n1
InChIInChI=1S/C27H31F2N9O4S/c1-41-21-4-2-3-20-22(21)31-24(23(28)29)38(20)27-33-25(32-26(34-27)36-14-16-42-17-15-36)35-10-12-37(13-11-35)43(39,40)18-7-19-5-8-30-9-6-19/h2-6,8-9,23H,7,10-18H2,1H3
InChIKeyIMNGYBILQSKDMH-UHFFFAOYSA-N
XLogP2.08
TPSA131.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.67
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine (CID 46917285) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccncc3)CC2)n1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
The InChIKey is IMNGYBILQSKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O4S/c1-41-21-4-2-3-20-22(21)31-24(23(28)29)38(20)27-33-25(32-26(34-27)36-14-16-42-17-15-36)35-10-12-37(13-11-35)43(39,40)18-7-19-5-8-30-9-6-19/h2-6,8-9,23H,7,10-18H2,1H3.
What are the key properties of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine?
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 615.67 g/mol, XLogP of 2.08, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(2-pyridin-4-ylethylsulfonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 46917285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).