[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

C18H23F3N4O3 — CID 58168815

IUPAC[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESC[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2
InChIInChI=1S/C18H23F3N4O3/c1-16-3-4-17(2,28-16)12(9-16)23-15-22-10-11(13(24-15)18(19,20)21)14(26)25-5-7-27-8-6-25/h10,12H,3-9H2,1-2H3,(H,22,23,24)/t12-,16+,17-/m0/s1
InChIKeyVPIXJMRWGVYJGT-VUCTXSBTSA-N
MW400.40 g/mol
LogP2.48
Rot. Bonds3

About [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone

[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 58168815) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID58168815
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESC[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2
InChIInChI=1S/C18H23F3N4O3/c1-16-3-4-17(2,28-16)12(9-16)23-15-22-10-11(13(24-15)18(19,20)21)14(26)25-5-7-27-8-6-25/h10,12H,3-9H2,1-2H3,(H,22,23,24)/t12-,16+,17-/m0/s1
InChIKeyVPIXJMRWGVYJGT-VUCTXSBTSA-N
XLogP2.48
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide
CID 72912414
N-1,9-dioxaspiro[5.5]undec-4-yl-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 70750873
[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168699
(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168717
[3-[[5-(Morpholine-4-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-adamantyl] acetate
CID 58168737
[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
CID 58168748
morpholin-4-yl-[2-[[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168756
morpholin-4-yl-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168757
2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 58168785
(3,3-difluoropyrrolidin-1-yl)-[2-[[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 58168804
[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 58168812
3-{[5-(Morpholin-4-ylcarbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino}adamantan-1-ol
CID 58168823

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 58168815) is [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is C[C@]12CC[C@](C)(O1)[C@@H](Nc1ncc(C(=O)N3CCOCC3)c(C(F)(F)F)n1)C2.
What is the InChIKey of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is VPIXJMRWGVYJGT-VUCTXSBTSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-16-3-4-17(2,28-16)12(9-16)23-15-22-10-11(13(24-15)18(19,20)21)14(26)25-5-7-27-8-6-25/h10,12H,3-9H2,1-2H3,(H,22,23,24)/t12-,16+,17-/m0/s1.
What are the key properties of [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone?
[2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 400.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S,4R)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58168815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).