3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

C37H42ClF2N5O5 — CID 163749159

IUPAC3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1C(=O)N1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1
InChIInChI=1S/C37H42ClF2N5O5/c1-21-22(2)35(48)43(3)19-27(21)24-17-29(38)33(31(18-24)50-4)36(49)44-14-11-26(12-15-44)45-16-13-28(37(39,40)20-45)23-5-7-25(8-6-23)41-30-9-10-32(46)42-34(30)47/h5-8,17-19,26,28,30,41H,9-16,20H2,1-4H3,(H,42,46,47)
InChIKeyLOMQZYWPUHXEIF-UHFFFAOYSA-N
MW710.22 g/mol
LogP5.28
Rot. Bonds7

About 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 163749159) has the molecular formula C37H42ClF2N5O5 and a molecular weight of 710.22 g/mol. Its IUPAC name is 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
PubChem CID163749159
Molecular FormulaC37H42ClF2N5O5
Molecular Weight710.22 g/mol
Exact Mass709.28
IUPAC Name3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1C(=O)N1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1
InChIInChI=1S/C37H42ClF2N5O5/c1-21-22(2)35(48)43(3)19-27(21)24-17-29(38)33(31(18-24)50-4)36(49)44-14-11-26(12-15-44)45-16-13-28(37(39,40)20-45)23-5-7-25(8-6-23)41-30-9-10-32(46)42-34(30)47/h5-8,17-19,26,28,30,41H,9-16,20H2,1-4H3,(H,42,46,47)
InChIKeyLOMQZYWPUHXEIF-UHFFFAOYSA-N
XLogP5.28
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.22
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione (CID 163749159) is 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1C(=O)N1CCC(N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)C(F)(F)C2)CC1.
What is the InChIKey of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
The InChIKey is LOMQZYWPUHXEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N5O5/c1-21-22(2)35(48)43(3)19-27(21)24-17-29(38)33(31(18-24)50-4)36(49)44-14-11-26(12-15-44)45-16-13-28(37(39,40)20-45)23-5-7-25(8-6-23)41-30-9-10-32(46)42-34(30)47/h5-8,17-19,26,28,30,41H,9-16,20H2,1-4H3,(H,42,46,47).
What are the key properties of 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione?
3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 710.22 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[1-[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)benzoyl]piperidin-4-yl]-3,3-difluoropiperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 163749159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).