4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C28H27F3N2O4 — CID 58307036

IUPAC4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cn2ccc3cc(C(F)(F)F)cc(C(=O)NCC4CCC(C(=O)O)CC4)c32)oc2ccccc12
InChIInChI=1S/C28H27F3N2O4/c1-16-21-4-2-3-5-23(21)37-24(16)15-33-11-10-19-12-20(28(29,30)31)13-22(25(19)33)26(34)32-14-17-6-8-18(9-7-17)27(35)36/h2-5,10-13,17-18H,6-9,14-15H2,1H3,(H,32,34)(H,35,36)
InChIKeyYHIKWNZCUZPHKU-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.38
Rot. Bonds6

About 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58307036) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58307036
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cn2ccc3cc(C(F)(F)F)cc(C(=O)NCC4CCC(C(=O)O)CC4)c32)oc2ccccc12
InChIInChI=1S/C28H27F3N2O4/c1-16-21-4-2-3-5-23(21)37-24(16)15-33-11-10-19-12-20(28(29,30)31)13-22(25(19)33)26(34)32-14-17-6-8-18(9-7-17)27(35)36/h2-5,10-13,17-18H,6-9,14-15H2,1H3,(H,32,34)(H,35,36)
InChIKeyYHIKWNZCUZPHKU-UHFFFAOYSA-N
XLogP6.38
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44176152
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CID 44311699
CID 44311699
CID 60155101
CID 60155101
CID 156020592
CID 156020592
CID 2897252
CID 2897252
CID 10273238
CID 10273238
CID 10364832
CID 10364832
CID 49774150
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CID 68263702
CID 68263702

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58307036) is 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(Cn2ccc3cc(C(F)(F)F)cc(C(=O)NCC4CCC(C(=O)O)CC4)c32)oc2ccccc12.
What is the InChIKey of 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YHIKWNZCUZPHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-16-21-4-2-3-5-23(21)37-24(16)15-33-11-10-19-12-20(28(29,30)31)13-22(25(19)33)26(34)32-14-17-6-8-18(9-7-17)27(35)36/h2-5,10-13,17-18H,6-9,14-15H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 512.53 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(3-methyl-1-benzofuran-2-yl)methyl]-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58307036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).