[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone

C24H34F3N3O2 — CID 142943119

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(CC(F)(F)F)ccc3CN2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H34F3N3O2/c1-16(2)23(8-5-21(13-23)29-20-6-9-32-10-7-20)22(31)30-15-19-11-17(12-24(25,26)27)3-4-18(19)14-28-30/h3-4,11,16,20-21,28-29H,5-10,12-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyVUKWBSHBXMWFHA-GGAORHGYSA-N
MW453.55 g/mol
LogP4.10
Rot. Bonds5

About [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone (PubChem CID 142943119) has the molecular formula C24H34F3N3O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone
PubChem CID142943119
Molecular FormulaC24H34F3N3O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2Cc3cc(CC(F)(F)F)ccc3CN2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C24H34F3N3O2/c1-16(2)23(8-5-21(13-23)29-20-6-9-32-10-7-20)22(31)30-15-19-11-17(12-24(25,26)27)3-4-18(19)14-28-30/h3-4,11,16,20-21,28-29H,5-10,12-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyVUKWBSHBXMWFHA-GGAORHGYSA-N
XLogP4.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone (CID 142943119) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone is CC(C)[C@]1(C(=O)N2Cc3cc(CC(F)(F)F)ccc3CN2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone?
The InChIKey is VUKWBSHBXMWFHA-GGAORHGYSA-N. The full InChI is InChI=1S/C24H34F3N3O2/c1-16(2)23(8-5-21(13-23)29-20-6-9-32-10-7-20)22(31)30-15-19-11-17(12-24(25,26)27)3-4-18(19)14-28-30/h3-4,11,16,20-21,28-29H,5-10,12-15H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-phthalazin-2-yl]methanone is sourced from PubChem (CID 142943119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).