tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate

C25H32F2N8O4 — CID 66698126

IUPACtert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C25H32F2N8O4/c1-25(2,3)39-24(36)32(4)15-13-34(14-15)22-29-21(33-9-11-38-12-10-33)30-23(31-22)35-16-7-6-8-17(37-5)18(16)28-20(35)19(26)27/h6-8,15,19H,9-14H2,1-5H3
InChIKeyQDMXNSZCUAJBFK-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.05
Rot. Bonds6

About tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 66698126) has the molecular formula C25H32F2N8O4 and a molecular weight of 546.58 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate
PubChem CID66698126
Molecular FormulaC25H32F2N8O4
Molecular Weight546.58 g/mol
Exact Mass546.25
IUPAC Nametert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate
SMILESCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C25H32F2N8O4/c1-25(2,3)39-24(36)32(4)15-13-34(14-15)22-29-21(33-9-11-38-12-10-33)30-23(31-22)35-16-7-6-8-17(37-5)18(16)28-20(35)19(26)27/h6-8,15,19H,9-14H2,1-5H3
InChIKeyQDMXNSZCUAJBFK-UHFFFAOYSA-N
XLogP3.05
TPSA110.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]pyrrolidine-1-carboxylate
CID 123156117
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
tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carboxylate
CID 67543613
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]morpholine
CID 67527929
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
tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid
CID 66839242
tert-butyl 3-[[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-(3-hydroxypropyl)amino]piperidine-1-carboxylate
CID 67545781
N-chloro-N-[(3S)-1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-yl]methanesulfonamide
CID 87439625
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]aniline
CID 53488104
4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 159534428
N-[(2S)-2-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-1-yl]methanesulfonamide
CID 140554395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate (CID 66698126) is tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate?
The InChIKey is QDMXNSZCUAJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O4/c1-25(2,3)39-24(36)32(4)15-13-34(14-15)22-29-21(33-9-11-38-12-10-33)30-23(31-22)35-16-7-6-8-17(37-5)18(16)28-20(35)19(26)27/h6-8,15,19H,9-14H2,1-5H3.
What are the key properties of tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 546.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 66698126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).