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

C28H33F3N4O5 — CID 170414914

IUPAC1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CCc3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C28H33F3N4O5/c29-28(30,31)23-21(24(36)34-27(25(37)38)10-2-1-3-11-27)17-32-26(33-23)35-12-6-19-16-20(4-5-22(19)35)40-15-9-18-7-13-39-14-8-18/h4-5,16-18H,1-3,6-15H2,(H,34,36)(H,37,38)
InChIKeyOTZQQSRHOOEWFS-UHFFFAOYSA-N
MW562.59 g/mol
LogP4.90
Rot. Bonds8

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

1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170414914) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID170414914
Molecular FormulaC28H33F3N4O5
Molecular Weight562.59 g/mol
Exact Mass562.24
IUPAC Name1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CCc3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F
InChIInChI=1S/C28H33F3N4O5/c29-28(30,31)23-21(24(36)34-27(25(37)38)10-2-1-3-11-27)17-32-26(33-23)35-12-6-19-16-20(4-5-22(19)35)40-15-9-18-7-13-39-14-8-18/h4-5,16-18H,1-3,6-15H2,(H,34,36)(H,37,38)
InChIKeyOTZQQSRHOOEWFS-UHFFFAOYSA-N
XLogP4.90
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170414914) is 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CCc3cc(OCCC4CCOCC4)ccc32)nc1C(F)(F)F.
What is the InChIKey of 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is OTZQQSRHOOEWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O5/c29-28(30,31)23-21(24(36)34-27(25(37)38)10-2-1-3-11-27)17-32-26(33-23)35-12-6-19-16-20(4-5-22(19)35)40-15-9-18-7-13-39-14-8-18/h4-5,16-18H,1-3,6-15H2,(H,34,36)(H,37,38).
What are the key properties of 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 562.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[5-[2-(oxan-4-yl)ethoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170414914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).