N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C17H24F3N5O2 — CID 172660141

IUPACN-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCNc1nc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H24F3N5O2/c1-3-21-16-23-14(17(18,19)20)6-15(24-16)25-7-10-4-12(22-9(2)26)13(27)5-11(10)8-25/h6,10-13,27H,3-5,7-8H2,1-2H3,(H,22,26)(H,21,23,24)/t10-,11+,12-,13-/m1/s1
InChIKeyJPLWZYDZJZMUAH-YVECIDJPSA-N
MW387.41 g/mol
LogP1.64
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172660141) has the molecular formula C17H24F3N5O2 and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172660141
Molecular FormulaC17H24F3N5O2
Molecular Weight387.41 g/mol
Exact Mass387.19
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCCNc1nc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H24F3N5O2/c1-3-21-16-23-14(17(18,19)20)6-15(24-16)25-7-10-4-12(22-9(2)26)13(27)5-11(10)8-25/h6,10-13,27H,3-5,7-8H2,1-2H3,(H,22,26)(H,21,23,24)/t10-,11+,12-,13-/m1/s1
InChIKeyJPLWZYDZJZMUAH-YVECIDJPSA-N
XLogP1.64
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172660141) is N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CCNc1nc(N2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is JPLWZYDZJZMUAH-YVECIDJPSA-N. The full InChI is InChI=1S/C17H24F3N5O2/c1-3-21-16-23-14(17(18,19)20)6-15(24-16)25-7-10-4-12(22-9(2)26)13(27)5-11(10)8-25/h6,10-13,27H,3-5,7-8H2,1-2H3,(H,22,26)(H,21,23,24)/t10-,11+,12-,13-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 387.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172660141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).