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

C25H27ClF2N2O3 — CID 129116317

IUPACmethyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(C3CCNCC3)CC2C(=O)c2c(F)cccc2F)cc1Cl
InChIInChI=1S/C25H27ClF2N2O3/c1-33-25(32)18-6-5-17(14-19(18)26)30-12-9-16(15-7-10-29-11-8-15)13-22(30)24(31)23-20(27)3-2-4-21(23)28/h2-6,14-16,22,29H,7-13H2,1H3
InChIKeyIKORAQNXENETQB-UHFFFAOYSA-N
MW476.95 g/mol
LogP4.87
Rot. Bonds5

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

methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate (PubChem CID 129116317) has the molecular formula C25H27ClF2N2O3 and a molecular weight of 476.95 g/mol. Its IUPAC name is methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate
PubChem CID129116317
Molecular FormulaC25H27ClF2N2O3
Molecular Weight476.95 g/mol
Exact Mass476.17
IUPAC Namemethyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(C3CCNCC3)CC2C(=O)c2c(F)cccc2F)cc1Cl
InChIInChI=1S/C25H27ClF2N2O3/c1-33-25(32)18-6-5-17(14-19(18)26)30-12-9-16(15-7-10-29-11-8-15)13-22(30)24(31)23-20(27)3-2-4-21(23)28/h2-6,14-16,22,29H,7-13H2,1H3
InChIKeyIKORAQNXENETQB-UHFFFAOYSA-N
XLogP4.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate (CID 129116317) is methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(C3CCNCC3)CC2C(=O)c2c(F)cccc2F)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate?
The InChIKey is IKORAQNXENETQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N2O3/c1-33-25(32)18-6-5-17(14-19(18)26)30-12-9-16(15-7-10-29-11-8-15)13-22(30)24(31)23-20(27)3-2-4-21(23)28/h2-6,14-16,22,29H,7-13H2,1H3.
What are the key properties of methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate?
methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate has a molecular weight of 476.95 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[2-(2,6-difluorobenzoyl)-4-piperidin-4-ylpiperidin-1-yl]benzoate is sourced from PubChem (CID 129116317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).