2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

C36H39F3N8O3 — CID 118541756

IUPAC2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1ncc(C(=O)Nc2ccc(C34CCC(CO3)NC4)cc2)cn1.FC(F)(F)c1nccc(Nc2ccc(C34CCC(CO3)NC4)cc2)n1
InChIInChI=1S/C19H22N4O2.C17H17F3N4O/c1-2-17-20-9-13(10-21-17)18(24)23-15-5-3-14(4-6-15)19-8-7-16(11-25-19)22-12-19;18-17(19,20)15-21-8-6-14(24-15)23-12-3-1-11(2-4-12)16-7-5-13(9-25-16)22-10-16/h3-6,9-10,16,22H,2,7-8,11-12H2,1H3,(H,23,24);1-4,6,8,13,22H,5,7,9-10H2,(H,21,23,24)
InChIKeyKBTFXTHGBALDLY-UHFFFAOYSA-N
MW688.76 g/mol
LogP5.49
Rot. Bonds7

About 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine

2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 118541756) has the molecular formula C36H39F3N8O3 and a molecular weight of 688.76 g/mol. Its IUPAC name is 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID118541756
Molecular FormulaC36H39F3N8O3
Molecular Weight688.76 g/mol
Exact Mass688.31
IUPAC Name2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCc1ncc(C(=O)Nc2ccc(C34CCC(CO3)NC4)cc2)cn1.FC(F)(F)c1nccc(Nc2ccc(C34CCC(CO3)NC4)cc2)n1
InChIInChI=1S/C19H22N4O2.C17H17F3N4O/c1-2-17-20-9-13(10-21-17)18(24)23-15-5-3-14(4-6-15)19-8-7-16(11-25-19)22-12-19;18-17(19,20)15-21-8-6-14(24-15)23-12-3-1-11(2-4-12)16-7-5-13(9-25-16)22-10-16/h3-6,9-10,16,22H,2,7-8,11-12H2,1H3,(H,23,24);1-4,6,8,13,22H,5,7,9-10H2,(H,21,23,24)
InChIKeyKBTFXTHGBALDLY-UHFFFAOYSA-N
XLogP5.49
TPSA135.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.76
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine with MolForge

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Related Compounds

5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine
CID 118541779
2-ethyl-N-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyrimidine-5-carboxamide
CID 118700342
6-ethoxy-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridine-3-carboxamide;N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 162200597
6-(4-acetamidoanilino)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 109163310
N-(3-ethyl-4-fluorophenyl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 136542110
N-[4-[(3-fluoroazetidin-2-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 145023084
N-(4-methylphenyl)-6-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109162294
2-cyclopropyl-N-[4-[[(2R)-2-ethylmorpholin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 126653558
N-[6-(4-acetylanilino)-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113020429
6-[4-(diethylamino)anilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 109163316
6-(4-acetamidoanilino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109164185
6-chloro-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]pyridine-3-carboxamide;N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 158319609

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 118541756) is 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is CCc1ncc(C(=O)Nc2ccc(C34CCC(CO3)NC4)cc2)cn1.FC(F)(F)c1nccc(Nc2ccc(C34CCC(CO3)NC4)cc2)n1.
What is the InChIKey of 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is KBTFXTHGBALDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.C17H17F3N4O/c1-2-17-20-9-13(10-21-17)18(24)23-15-5-3-14(4-6-15)19-8-7-16(11-25-19)22-12-19;18-17(19,20)15-21-8-6-14(24-15)23-12-3-1-11(2-4-12)16-7-5-13(9-25-16)22-10-16/h3-6,9-10,16,22H,2,7-8,11-12H2,1H3,(H,23,24);1-4,6,8,13,22H,5,7,9-10H2,(H,21,23,24).
What are the key properties of 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine?
2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 688.76 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyrimidine-5-carboxamide;N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 118541756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).