5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol

C31H32F3NO4 — CID 158784807

IUPAC5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol
SMILESO=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.OCC1(c2cccc3c2Cc2ccccc2-3)CCCCC1
InChIInChI=1S/C20H22O.C11H10F3NO3/c21-14-20(11-4-1-5-12-20)19-10-6-9-17-16-8-3-2-7-15(16)13-18(17)19;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h2-3,6-10,21H,1,4-5,11-14H2;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyIRNRTSBXJYSYLP-UHFFFAOYSA-N
MW539.59 g/mol
LogP7.05
Rot. Bonds6

About 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol

5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol (PubChem CID 158784807) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol.

Molecular Properties

Compound Name5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol
PubChem CID158784807
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol
SMILESO=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.OCC1(c2cccc3c2Cc2ccccc2-3)CCCCC1
InChIInChI=1S/C20H22O.C11H10F3NO3/c21-14-20(11-4-1-5-12-20)19-10-6-9-17-16-8-3-2-7-15(16)13-18(17)19;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h2-3,6-10,21H,1,4-5,11-14H2;3-4,6H,1-2,5H2,(H,16,17)
InChIKeyIRNRTSBXJYSYLP-UHFFFAOYSA-N
XLogP7.05
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol?
The IUPAC name of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol (CID 158784807) is 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol.
What is the SMILES notation for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol?
The canonical SMILES for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol is O=C(O)c1cc(OCC(F)(F)F)c(C2CC2)cn1.OCC1(c2cccc3c2Cc2ccccc2-3)CCCCC1.
What is the InChIKey of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol?
The InChIKey is IRNRTSBXJYSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O.C11H10F3NO3/c21-14-20(11-4-1-5-12-20)19-10-6-9-17-16-8-3-2-7-15(16)13-18(17)19;12-11(13,14)5-18-9-3-8(10(16)17)15-4-7(9)6-1-2-6/h2-3,6-10,21H,1,4-5,11-14H2;3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol?
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol has a molecular weight of 539.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;[1-(9H-fluoren-1-yl)cyclohexyl]methanol is sourced from PubChem (CID 158784807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).