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

C27H25Cl2F3N6 — CID 57392570

IUPAC5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1C1CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)CC1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-12-21-22(13-20(19)29)36-26(35-21)23-6-3-9-38(23)25-14-24(33-15-34-25)37-10-7-16(8-11-37)17-4-1-2-5-18(17)27(30,31)32/h1-2,4-5,12-16,23H,3,6-11H2,(H,35,36)/t23-/m0/s1
InChIKeyGVBKAPYPQHIZAG-QHCPKHFHSA-N
MW561.44 g/mol
LogP7.40
Rot. Bonds4

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

5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 57392570) 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-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID57392570
Molecular FormulaC27H25Cl2F3N6
Molecular Weight561.44 g/mol
Exact Mass560.15
IUPAC Name5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESFC(F)(F)c1ccccc1C1CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)CC1
InChIInChI=1S/C27H25Cl2F3N6/c28-19-12-21-22(13-20(19)29)36-26(35-21)23-6-3-9-38(23)25-14-24(33-15-34-25)37-10-7-16(8-11-37)17-4-1-2-5-18(17)27(30,31)32/h1-2,4-5,12-16,23H,3,6-11H2,(H,35,36)/t23-/m0/s1
InChIKeyGVBKAPYPQHIZAG-QHCPKHFHSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 57392570) is 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(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-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is FC(F)(F)c1ccccc1C1CCN(c2cc(N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)ncn2)CC1.
What is the InChIKey of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is GVBKAPYPQHIZAG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6/c28-19-12-21-22(13-20(19)29)36-26(35-21)23-6-3-9-38(23)25-14-24(33-15-34-25)37-10-7-16(8-11-37)17-4-1-2-5-18(17)27(30,31)32/h1-2,4-5,12-16,23H,3,6-11H2,(H,35,36)/t23-/m0/s1.
What are the key properties of 5,6-dichloro-2-[(2S)-1-[6-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole?
5,6-dichloro-2-[(2S)-1-[6-[4-[2-(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-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 57392570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).