methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate

C24H23F2N7O3 — CID 77145002

IUPACmethyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C24H23F2N7O3/c1-35-21(34)18(15-7-3-2-4-8-15)28-22-29-23(32-11-13-36-14-12-32)31-24(30-22)33-17-10-6-5-9-16(17)27-20(33)19(25)26/h2-10,18-19H,11-14H2,1H3,(H,28,29,30,31)
InChIKeyICTGBTJAAZAGPP-UHFFFAOYSA-N
MW495.49 g/mol
LogP3.31
Rot. Bonds7

About methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate

methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate (PubChem CID 77145002) has the molecular formula C24H23F2N7O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate
PubChem CID77145002
Molecular FormulaC24H23F2N7O3
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Namemethyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccccc1
InChIInChI=1S/C24H23F2N7O3/c1-35-21(34)18(15-7-3-2-4-8-15)28-22-29-23(32-11-13-36-14-12-32)31-24(30-22)33-17-10-6-5-9-16(17)27-20(33)19(25)26/h2-10,18-19H,11-14H2,1H3,(H,28,29,30,31)
InChIKeyICTGBTJAAZAGPP-UHFFFAOYSA-N
XLogP3.31
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Bilastine
CID 185460
methyl 2-(4-fluorophenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetate
CID 44205000
N-[(1S)-3-[(1S,5R)-7-(2-methylbenzimidazol-1-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 11626984
(4-Fluorophenyl)(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)acetic acid
CID 44573338
methyl 2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)-2-phenylacetate
CID 44573340
methyl 2-(2,3-dimethylphenyl)-2-(4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)acetate
CID 44573341
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-isobutyl-amino}-phenyl-acetic acid
CID 9982177
{Allyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10004112
{sec-Butyl-[4-(2-ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-amino}-phenyl-acetic acid
CID 10322504
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-propyl-amino}-phenyl-acetic acid
CID 10344052
{[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-methyl-amino}-phenyl-acetic acid
CID 10365283
[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylamino]-phenyl-acetic acid
CID 10409549

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate (CID 77145002) is methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate is COC(=O)C(Nc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)c1ccccc1.
What is the InChIKey of methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate?
The InChIKey is ICTGBTJAAZAGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O3/c1-35-21(34)18(15-7-3-2-4-8-15)28-22-29-23(32-11-13-36-14-12-32)31-24(30-22)33-17-10-6-5-9-16(17)27-20(33)19(25)26/h2-10,18-19H,11-14H2,1H3,(H,28,29,30,31).
What are the key properties of methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate?
methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate has a molecular weight of 495.49 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-phenylacetate is sourced from PubChem (CID 77145002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).