5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole

C27H25Cl2F3N6 — CID 57399507

IUPAC5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cccc(C2CCCN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)C2)c1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-7-3-9-38(23)25-13-24(33-15-34-25)37-8-2-5-17(14-37)16-4-1-6-18(10-16)27(30,31)32/h1,4,6,10-13,15,17,23H,2-3,5,7-9,14H2,(H,35,36)/t17?,23-/m0/s1
InChIKeyZRRDBJLAIRYZTN-VXLWULRPSA-N
MW561.44 g/mol
LogP7.40
Rot. Bonds4

About 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole

5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57399507) has the molecular formula C27H25Cl2F3N6 and a molecular weight of 561.44 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57399507
Molecular FormulaC27H25Cl2F3N6
Molecular Weight561.44 g/mol
Exact Mass560.15
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cccc(C2CCCN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)C2)c1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-7-3-9-38(23)25-13-24(33-15-34-25)37-8-2-5-17(14-37)16-4-1-6-18(10-16)27(30,31)32/h1,4,6,10-13,15,17,23H,2-3,5,7-9,14H2,(H,35,36)/t17?,23-/m0/s1
InChIKeyZRRDBJLAIRYZTN-VXLWULRPSA-N
XLogP7.40
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.44
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57399507) is 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is FC(F)(F)c1cccc(C2CCCN(c3cc(N4CCC[C@H]4c4nc5cc(Cl)c(Cl)cc5[nH]4)ncn3)C2)c1.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is ZRRDBJLAIRYZTN-VXLWULRPSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6/c28-19-11-21-22(12-20(19)29)36-26(35-21)23-7-3-9-38(23)25-13-24(33-15-34-25)37-8-2-5-17(14-37)16-4-1-6-18(10-16)27(30,31)32/h1,4,6,10-13,15,17,23H,2-3,5,7-9,14H2,(H,35,36)/t17?,23-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 561.44 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2S)-1-[6-[3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57399507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).