[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone

C27H27Cl2F3N4O — CID 71581672

IUPAC[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1cnc2cc(C(F)(F)F)c(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21
InChIInChI=1S/C27H27Cl2F3N4O/c1-16(19-6-5-18(28)12-22(19)29)36-15-34-24-14-21(27(30,31)32)20(13-25(24)36)17-7-10-35(11-8-17)26(37)23-4-2-3-9-33-23/h5-7,12-16,23,33H,2-4,8-11H2,1H3/t16-,23-/m1/s1
InChIKeyYIIFKTASIDXPHO-WAIKUNEKSA-N
MW551.44 g/mol
LogP6.73
Rot. Bonds4

About [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone

[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 71581672) has the molecular formula C27H27Cl2F3N4O and a molecular weight of 551.44 g/mol. Its IUPAC name is [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID71581672
Molecular FormulaC27H27Cl2F3N4O
Molecular Weight551.44 g/mol
Exact Mass550.15
IUPAC Name[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1Cl)n1cnc2cc(C(F)(F)F)c(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21
InChIInChI=1S/C27H27Cl2F3N4O/c1-16(19-6-5-18(28)12-22(19)29)36-15-34-24-14-21(27(30,31)32)20(13-25(24)36)17-7-10-35(11-8-17)26(37)23-4-2-3-9-33-23/h5-7,12-16,23,33H,2-4,8-11H2,1H3/t16-,23-/m1/s1
InChIKeyYIIFKTASIDXPHO-WAIKUNEKSA-N
XLogP6.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.44
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 71581672) is [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1Cl)n1cnc2cc(C(F)(F)F)c(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.
What is the InChIKey of [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is YIIFKTASIDXPHO-WAIKUNEKSA-N. The full InChI is InChI=1S/C27H27Cl2F3N4O/c1-16(19-6-5-18(28)12-22(19)29)36-15-34-24-14-21(27(30,31)32)20(13-25(24)36)17-7-10-35(11-8-17)26(37)23-4-2-3-9-33-23/h5-7,12-16,23,33H,2-4,8-11H2,1H3/t16-,23-/m1/s1.
What are the key properties of [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone?
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 551.44 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 71581672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).