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

C22H21F2N7O2 — CID 53488104

IUPAC4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(-c2ccc(N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H21F2N7O2/c1-32-16-4-2-3-15-17(16)26-20(18(23)24)31(15)22-28-19(13-5-7-14(25)8-6-13)27-21(29-22)30-9-11-33-12-10-30/h2-8,18H,9-12,25H2,1H3
InChIKeyDOJXCIFLJWOVSY-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.24
Rot. Bonds5

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

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline (PubChem CID 53488104) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
PubChem CID53488104
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(-c2ccc(N)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H21F2N7O2/c1-32-16-4-2-3-15-17(16)26-20(18(23)24)31(15)22-28-19(13-5-7-14(25)8-6-13)27-21(29-22)30-9-11-33-12-10-30/h2-8,18H,9-12,25H2,1H3
InChIKeyDOJXCIFLJWOVSY-UHFFFAOYSA-N
XLogP3.24
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3,5-triazin-2-yl]morpholine
CID 46917651
N-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]methanesulfonamide
CID 87113969
2-chloro-N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]propanamide
CID 90763950
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-N-(piperidin-4-ylmethyl)-1,3,5-triazin-2-amine
CID 66698095
2-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxyethanol
CID 67546089
tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-4-yl]carbamate
CID 66698068
4-[4-[2-(difluoromethyl)-4,5-dimethoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 56595685
3-[2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)benzimidazol-4-yl]oxypropan-1-amine
CID 46917848
4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-(6-methoxypyrazin-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66853813
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 159534428
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
CID 46917286

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline?
The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline (CID 53488104) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline.
What is the SMILES notation for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline?
The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline is COc1cccc2c1nc(C(F)F)n2-c1nc(-c2ccc(N)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline?
The InChIKey is DOJXCIFLJWOVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-32-16-4-2-3-15-17(16)26-20(18(23)24)31(15)22-28-19(13-5-7-14(25)8-6-13)27-21(29-22)30-9-11-33-12-10-30/h2-8,18H,9-12,25H2,1H3.
What are the key properties of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline?
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline has a molecular weight of 453.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline is sourced from PubChem (CID 53488104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).