3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane

C31H44F3N5O — CID 158603862

IUPAC3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
SMILESC.CC(C)(C)c1ccc(N2CC3CN(CCC(=O)N4CCC(Nc5ccnc(C(F)(F)F)c5)CC4)CC3C2)cc1
InChIInChI=1S/C30H40F3N5O.CH4/c1-29(2,3)23-4-6-26(7-5-23)38-19-21-17-36(18-22(21)20-38)13-11-28(39)37-14-9-24(10-15-37)35-25-8-12-34-27(16-25)30(31,32)33;/h4-8,12,16,21-22,24H,9-11,13-15,17-20H2,1-3H3,(H,34,35);1H4
InChIKeyHVYWTEHSZLMIEX-UHFFFAOYSA-N
MW559.72 g/mol
LogP5.90
Rot. Bonds6

About 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane

3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane (PubChem CID 158603862) has the molecular formula C31H44F3N5O and a molecular weight of 559.72 g/mol. Its IUPAC name is 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane.

Molecular Properties

Compound Name3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
PubChem CID158603862
Molecular FormulaC31H44F3N5O
Molecular Weight559.72 g/mol
Exact Mass559.35
IUPAC Name3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
SMILESC.CC(C)(C)c1ccc(N2CC3CN(CCC(=O)N4CCC(Nc5ccnc(C(F)(F)F)c5)CC4)CC3C2)cc1
InChIInChI=1S/C30H40F3N5O.CH4/c1-29(2,3)23-4-6-26(7-5-23)38-19-21-17-36(18-22(21)20-38)13-11-28(39)37-14-9-24(10-15-37)35-25-8-12-34-27(16-25)30(31,32)33;/h4-8,12,16,21-22,24H,9-11,13-15,17-20H2,1-3H3,(H,34,35);1H4
InChIKeyHVYWTEHSZLMIEX-UHFFFAOYSA-N
XLogP5.90
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane with MolForge

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Related Compounds

3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane
CID 157149117
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58575981
3-[1-(4-tert-butylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58577107
methane;3-[1-(4-methylphenyl)piperidin-4-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 161081396
3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 58576736
methane;4-[4-(6-methyl-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 157349603
4-[5-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 88872935
4-[3-(4-tert-butylanilino)propyl-(iodomethyl)amino]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 90377290
3-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]propan-1-one
CID 58576887
4-[5-(4-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58577071
N-[1-[3-[4-(4-tert-butylanilino)piperidin-1-yl]propyl]piperidin-4-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 91015942
4-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]butan-1-one
CID 58576445

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
The IUPAC name of 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane (CID 158603862) is 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane.
What is the SMILES notation for 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
The canonical SMILES for 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane is C.CC(C)(C)c1ccc(N2CC3CN(CCC(=O)N4CCC(Nc5ccnc(C(F)(F)F)c5)CC4)CC3C2)cc1.
What is the InChIKey of 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
The InChIKey is HVYWTEHSZLMIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F3N5O.CH4/c1-29(2,3)23-4-6-26(7-5-23)38-19-21-17-36(18-22(21)20-38)13-11-28(39)37-14-9-24(10-15-37)35-25-8-12-34-27(16-25)30(31,32)33;/h4-8,12,16,21-22,24H,9-11,13-15,17-20H2,1-3H3,(H,34,35);1H4.
What are the key properties of 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane?
3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane has a molecular weight of 559.72 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-tert-butylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-1-yl]propan-1-one;methane is sourced from PubChem (CID 158603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).