2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C20H22F5N3O3 — CID 162557967

IUPAC2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC23CC(F)C4CC(O)C5CCC(F)(C2)C5(C4)C3)nc1C(F)(F)F
InChIInChI=1S/C20H22F5N3O3/c21-12-5-17(28-16-26-6-10(15(30)31)14(27-16)20(23,24)25)7-18-4-9(12)3-13(29)11(18)1-2-19(18,22)8-17/h6,9,11-13,29H,1-5,7-8H2,(H,30,31)(H,26,27,28)
InChIKeySTQAKDJWESBBAI-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.76
Rot. Bonds3

About 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 162557967) has the molecular formula C20H22F5N3O3 and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID162557967
Molecular FormulaC20H22F5N3O3
Molecular Weight447.40 g/mol
Exact Mass447.16
IUPAC Name2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NC23CC(F)C4CC(O)C5CCC(F)(C2)C5(C4)C3)nc1C(F)(F)F
InChIInChI=1S/C20H22F5N3O3/c21-12-5-17(28-16-26-6-10(15(30)31)14(27-16)20(23,24)25)7-18-4-9(12)3-13(29)11(18)1-2-19(18,22)8-17/h6,9,11-13,29H,1-5,7-8H2,(H,30,31)(H,26,27,28)
InChIKeySTQAKDJWESBBAI-UHFFFAOYSA-N
XLogP3.76
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 162557967) is 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NC23CC(F)C4CC(O)C5CCC(F)(C2)C5(C4)C3)nc1C(F)(F)F.
What is the InChIKey of 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is STQAKDJWESBBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O3/c21-12-5-17(28-16-26-6-10(15(30)31)14(27-16)20(23,24)25)7-18-4-9(12)3-13(29)11(18)1-2-19(18,22)8-17/h6,9,11-13,29H,1-5,7-8H2,(H,30,31)(H,26,27,28).
What are the key properties of 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 447.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,14-difluoro-7-hydroxy-1-tetracyclo[7.3.2.03,11.06,11]tetradecanyl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162557967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).