[20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol

C35H32F3N3O4 — CID 166136256

IUPAC[20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol
SMILESOCc1ccc2c(c1)CCCOc1cc(ccc1Cc1nc3ccc(C(F)(F)F)cc3n1CC1CCO1)-c1cccc(n1)OC2
InChIInChI=1S/C35H32F3N3O4/c36-35(37,38)27-10-11-30-31(18-27)41(19-28-12-14-43-28)33(39-30)17-25-9-8-24-16-32(25)44-13-2-3-23-15-22(20-42)6-7-26(23)21-45-34-5-1-4-29(24)40-34/h1,4-11,15-16,18,28,42H,2-3,12-14,17,19-21H2
InChIKeyBPIKVSQPCXRWSI-UHFFFAOYSA-N
MW615.65 g/mol
LogP6.89
Rot. Bonds5

About [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol

[20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol (PubChem CID 166136256) has the molecular formula C35H32F3N3O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol.

Molecular Properties

Compound Name[20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol
PubChem CID166136256
Molecular FormulaC35H32F3N3O4
Molecular Weight615.65 g/mol
Exact Mass615.23
IUPAC Name[20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol
SMILESOCc1ccc2c(c1)CCCOc1cc(ccc1Cc1nc3ccc(C(F)(F)F)cc3n1CC1CCO1)-c1cccc(n1)OC2
InChIInChI=1S/C35H32F3N3O4/c36-35(37,38)27-10-11-30-31(18-27)41(19-28-12-14-43-28)33(39-30)17-25-9-8-24-16-32(25)44-13-2-3-23-15-22(20-42)6-7-26(23)21-45-34-5-1-4-29(24)40-34/h1,4-11,15-16,18,28,42H,2-3,12-14,17,19-21H2
InChIKeyBPIKVSQPCXRWSI-UHFFFAOYSA-N
XLogP6.89
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol with MolForge

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Related Compounds

ethane;N-methyl-4-[20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]benzamide
CID 166136275
2-[[12-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 166136651
20-[[6-methyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile
CID 166136107
20-[[4-methoxy-1-[[(2S)-oxetan-2-yl]methyl]-6-(2H-tetrazol-5-yl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaene-12-carbonitrile
CID 166136080
methyl 2-[(12-chloro-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)methyl]-7-[2-(dimethylamino)ethoxy]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166136386
2-[(12-cyano-7,17-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)methyl]-7-(2-methoxyethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166136422
methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136551
2-[[2-fluoro-4-[6-[(2-methyl-1,3-benzoxazol-7-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129208
[2-[[4-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]methyl formate
CID 176862505
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 169026139
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190742

Frequently Asked Questions

What is the IUPAC name of [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol?
The IUPAC name of [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol (CID 166136256) is [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol.
What is the SMILES notation for [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol?
The canonical SMILES for [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol is OCc1ccc2c(c1)CCCOc1cc(ccc1Cc1nc3ccc(C(F)(F)F)cc3n1CC1CCO1)-c1cccc(n1)OC2.
What is the InChIKey of [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol?
The InChIKey is BPIKVSQPCXRWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O4/c36-35(37,38)27-10-11-30-31(18-27)41(19-28-12-14-43-28)33(39-30)17-25-9-8-24-16-32(25)44-13-2-3-23-15-22(20-42)6-7-26(23)21-45-34-5-1-4-29(24)40-34/h1,4-11,15-16,18,28,42H,2-3,12-14,17,19-21H2.
What are the key properties of [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol?
[20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol has a molecular weight of 615.65 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [20-[[1-(oxetan-2-ylmethyl)-6-(trifluoromethyl)benzimidazol-2-yl]methyl]-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-12-yl]methanol is sourced from PubChem (CID 166136256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).