1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C29H33F3N4O5 — CID 170415059

IUPAC1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21
InChIInChI=1S/C29H33F3N4O5/c1-36-17-22(20-6-5-19(15-23(20)36)41-14-9-18-7-12-40-13-8-18)25-33-16-21(24(34-25)29(30,31)32)26(37)35-28(27(38)39)10-3-2-4-11-28/h5-6,15-18H,2-4,7-14H2,1H3,(H,35,37)(H,38,39)
InChIKeyOGCUSBYQHZZLHS-UHFFFAOYSA-N
MW574.60 g/mol
LogP5.37
Rot. Bonds8

About 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170415059) has the molecular formula C29H33F3N4O5 and a molecular weight of 574.60 g/mol. Its IUPAC name is 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170415059
Molecular FormulaC29H33F3N4O5
Molecular Weight574.60 g/mol
Exact Mass574.24
IUPAC Name1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21
InChIInChI=1S/C29H33F3N4O5/c1-36-17-22(20-6-5-19(15-23(20)36)41-14-9-18-7-12-40-13-8-18)25-33-16-21(24(34-25)29(30,31)32)26(37)35-28(27(38)39)10-3-2-4-11-28/h5-6,15-18H,2-4,7-14H2,1H3,(H,35,37)(H,38,39)
InChIKeyOGCUSBYQHZZLHS-UHFFFAOYSA-N
XLogP5.37
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170415059) is 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is Cn1cc(-c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21.
What is the InChIKey of 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OGCUSBYQHZZLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5/c1-36-17-22(20-6-5-19(15-23(20)36)41-14-9-18-7-12-40-13-8-18)25-33-16-21(24(34-25)29(30,31)32)26(37)35-28(27(38)39)10-3-2-4-11-28/h5-6,15-18H,2-4,7-14H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170415059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).