methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate

C25H27ClF2N2O3 — CID 129116319

IUPACmethyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1Cl
InChIInChI=1S/C25H27ClF2N2O3/c1-33-25(32)19-6-5-18(15-20(19)26)29-11-7-16(8-12-29)17-9-13-30(14-10-17)24(31)23-21(27)3-2-4-22(23)28/h2-6,15-17H,7-14H2,1H3
InChIKeySAXDLJNECOJFTK-UHFFFAOYSA-N
MW476.95 g/mol
LogP5.17
Rot. Bonds4

About methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate

methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate (PubChem CID 129116319) has the molecular formula C25H27ClF2N2O3 and a molecular weight of 476.95 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate
PubChem CID129116319
Molecular FormulaC25H27ClF2N2O3
Molecular Weight476.95 g/mol
Exact Mass476.17
IUPAC Namemethyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1Cl
InChIInChI=1S/C25H27ClF2N2O3/c1-33-25(32)19-6-5-18(15-20(19)26)29-11-7-16(8-12-29)17-9-13-30(14-10-17)24(31)23-21(27)3-2-4-22(23)28/h2-6,15-17H,7-14H2,1H3
InChIKeySAXDLJNECOJFTK-UHFFFAOYSA-N
XLogP5.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.95
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate (CID 129116319) is methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(C3CCN(C(=O)c4c(F)cccc4F)CC3)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate?
The InChIKey is SAXDLJNECOJFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N2O3/c1-33-25(32)19-6-5-18(15-20(19)26)29-11-7-16(8-12-29)17-9-13-30(14-10-17)24(31)23-21(27)3-2-4-22(23)28/h2-6,15-17H,7-14H2,1H3.
What are the key properties of methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate?
methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate has a molecular weight of 476.95 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoate is sourced from PubChem (CID 129116319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).