N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C25H25F3N4O5 — CID 126688284

IUPACN-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC1(CO)CC1
InChIInChI=1S/C25H25F3N4O5/c1-36-20-11-18-17(10-19(20)31-7-8-37-12-21(31)34)29-23(32(18)13-24(14-33)5-6-24)30-22(35)15-3-2-4-16(9-15)25(26,27)28/h2-4,9-11,33H,5-8,12-14H2,1H3,(H,29,30,35)
InChIKeyWCWHXCCBSCIREV-UHFFFAOYSA-N
MW518.49 g/mol
LogP3.45
Rot. Bonds7

About N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688284) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688284
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC NameN-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC1(CO)CC1
InChIInChI=1S/C25H25F3N4O5/c1-36-20-11-18-17(10-19(20)31-7-8-37-12-21(31)34)29-23(32(18)13-24(14-33)5-6-24)30-22(35)15-3-2-4-16(9-15)25(26,27)28/h2-4,9-11,33H,5-8,12-14H2,1H3,(H,29,30,35)
InChIKeyWCWHXCCBSCIREV-UHFFFAOYSA-N
XLogP3.45
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-[5-ethoxy-1-methyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]benzimidazol-2-yl]-2,2-dimethylbutanoate
CID 162651442
N-(7-methoxy-4-morpholin-4-yl-1H-benzimidazol-2-yl)-3-morpholin-4-ylbenzamide
CID 162661314
N-[6-(1-hydroxybutan-2-yloxy)-1-propan-2-ylbenzimidazol-4-yl]-3-methylbenzamide
CID 44143065
4-fluoro-N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]benzamide
CID 75410999
20-Hydroxy-14-methoxy-23-oxa-1,9,11,18,28-pentazapentacyclo[22.3.1.13,7.010,18.012,17]nonacosa-3(29),4,6,10,12(17),13,15,24(28),25-nonaene-8,27-dione
CID 136213968
N-[[(4S)-7-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl]methyl]benzamide
CID 75410987
N-[1-(4-hydroxycyclohexyl)-5-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10230196
N-[1-(4-hydroxycyclohexyl)-5-(2-morpholin-4-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10280121
N-[1-(4-hydroxycyclohexyl)-5-(2-piperidin-1-ylethoxy)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10302016
N-(5-methoxy-1,2-dimethyl-3H-benzimidazol-1-ium-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 22891569
(E)-4-Fluoro-N-(5-fluoro-1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(2-morpholinoethoxy)-1H-benzo[d]imidazol-2(3H)-ylidene)benzamide
CID 56652737
N-[3-({2-[(cyclopropylcarbonyl)amino]-1-methyl-1H-benzimidazol-6-yl}oxy)phenyl]-3-(trifluoromethyl)benzamide
CID 58349020

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688284) is N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is COc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC1(CO)CC1.
What is the InChIKey of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WCWHXCCBSCIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-36-20-11-18-17(10-19(20)31-7-8-37-12-21(31)34)29-23(32(18)13-24(14-33)5-6-24)30-22(35)15-3-2-4-16(9-15)25(26,27)28/h2-4,9-11,33H,5-8,12-14H2,1H3,(H,29,30,35).
What are the key properties of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 518.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).