6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C17H21F6N5O — CID 138375168

IUPAC6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H21F6N5O/c1-8(9-4-6-10(7-5-9)16(18,19)20)28-13-11(12(26-28)17(21,22)23)14(29)25-15(24-13)27(2)3/h4-8,11-13,15,24,26H,1-3H3,(H,25,29)/t8-,11?,12?,13?,15?/m0/s1
InChIKeyRTNFRKOIWHZXEO-QPZLDLQTSA-N
MW425.38 g/mol
LogP2.02
Rot. Bonds3

About 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375168) has the molecular formula C17H21F6N5O and a molecular weight of 425.38 g/mol. Its IUPAC name is 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375168
Molecular FormulaC17H21F6N5O
Molecular Weight425.38 g/mol
Exact Mass425.17
IUPAC Name6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H21F6N5O/c1-8(9-4-6-10(7-5-9)16(18,19)20)28-13-11(12(26-28)17(21,22)23)14(29)25-15(24-13)27(2)3/h4-8,11-13,15,24,26H,1-3H3,(H,25,29)/t8-,11?,12?,13?,15?/m0/s1
InChIKeyRTNFRKOIWHZXEO-QPZLDLQTSA-N
XLogP2.02
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-(dimethylamino)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375129
6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375165
6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375154
3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375141
1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375175
2-[2-[4-(trifluoromethyl)phenyl]propyl]-2,3-dihydro-1H-imidazole
CID 177016254
N-(cyclobutylmethyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62861994
6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 156600369
1-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]imidazolidin-2-one
CID 95159594
2,5-di(cyclobutyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268259
N-cyclopropyl-N-methyl-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]acetamide
CID 99820860
N-methyl-1-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-yl]methanamine
CID 115316141

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375168) is 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is C[C@@H](c1ccc(C(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is RTNFRKOIWHZXEO-QPZLDLQTSA-N. The full InChI is InChI=1S/C17H21F6N5O/c1-8(9-4-6-10(7-5-9)16(18,19)20)28-13-11(12(26-28)17(21,22)23)14(29)25-15(24-13)27(2)3/h4-8,11-13,15,24,26H,1-3H3,(H,25,29)/t8-,11?,12?,13?,15?/m0/s1.
What are the key properties of 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 425.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).