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

C27H35ClF3N5O — CID 157149117

IUPAC3-[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
SMILESC.O=C(CCN1CC2CN(c3ccc(Cl)cc3)CC2C1)N1CCC(Nc2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31ClF3N5O.CH4/c27-20-1-3-23(4-2-20)35-16-18-14-33(15-19(18)17-35)10-8-25(36)34-11-6-21(7-12-34)32-22-5-9-31-24(13-22)26(28,29)30;/h1-5,9,13,18-19,21H,6-8,10-12,14-17H2,(H,31,32);1H4
InChIKeyALAWUKQIXFBWGF-UHFFFAOYSA-N
MW538.06 g/mol
LogP5.25
Rot. Bonds6

About 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

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 (PubChem CID 157149117) has the molecular formula C27H35ClF3N5O and a molecular weight of 538.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157149117
Molecular FormulaC27H35ClF3N5O
Molecular Weight538.06 g/mol
Exact Mass537.25
IUPAC Name3-[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
SMILESC.O=C(CCN1CC2CN(c3ccc(Cl)cc3)CC2C1)N1CCC(Nc2ccnc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31ClF3N5O.CH4/c27-20-1-3-23(4-2-20)35-16-18-14-33(15-19(18)17-35)10-8-25(36)34-11-6-21(7-12-34)32-22-5-9-31-24(13-22)26(28,29)30;/h1-5,9,13,18-19,21H,6-8,10-12,14-17H2,(H,31,32);1H4
InChIKeyALAWUKQIXFBWGF-UHFFFAOYSA-N
XLogP5.25
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.06
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=C(CCN1CC2CN(c3ccc(Cl)cc3)CC2C1)N1CCC(Nc2ccnc(C(F)(F)F)c2)CC1.
What is the InChIKey of 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?
The InChIKey is ALAWUKQIXFBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3N5O.CH4/c27-20-1-3-23(4-2-20)35-16-18-14-33(15-19(18)17-35)10-8-25(36)34-11-6-21(7-12-34)32-22-5-9-31-24(13-22)26(28,29)30;/h1-5,9,13,18-19,21H,6-8,10-12,14-17H2,(H,31,32);1H4.
What are the key properties of 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?
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 has a molecular weight of 538.06 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157149117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).