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

C37H43ClF3N5O4 — CID 163504311

IUPAC3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C37H43ClF3N5O4/c1-21-22(2)36(49)44(3)18-26(21)24-15-29(38)27(33(16-24)50-4)19-45-12-11-28(37(40,41)20-45)23-9-13-46(14-10-23)32-7-5-25(17-30(32)39)42-31-6-8-34(47)43-35(31)48/h5,7,15-18,23,28,31,42H,6,8-14,19-20H2,1-4H3,(H,43,47,48)
InChIKeyCXHRBCNEOVORNP-UHFFFAOYSA-N
MW714.23 g/mol
LogP6.06
Rot. Bonds8

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

3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 163504311) has the molecular formula C37H43ClF3N5O4 and a molecular weight of 714.23 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID163504311
Molecular FormulaC37H43ClF3N5O4
Molecular Weight714.23 g/mol
Exact Mass713.30
IUPAC Name3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C37H43ClF3N5O4/c1-21-22(2)36(49)44(3)18-26(21)24-15-29(38)27(33(16-24)50-4)19-45-12-11-28(37(40,41)20-45)23-9-13-46(14-10-23)32-7-5-25(17-30(32)39)42-31-6-8-34(47)43-35(31)48/h5,7,15-18,23,28,31,42H,6,8-14,19-20H2,1-4H3,(H,43,47,48)
InChIKeyCXHRBCNEOVORNP-UHFFFAOYSA-N
XLogP6.06
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.23
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 163504311) is 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1.
What is the InChIKey of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is CXHRBCNEOVORNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClF3N5O4/c1-21-22(2)36(49)44(3)18-26(21)24-15-29(38)27(33(16-24)50-4)19-45-12-11-28(37(40,41)20-45)23-9-13-46(14-10-23)32-7-5-25(17-30(32)39)42-31-6-8-34(47)43-35(31)48/h5,7,15-18,23,28,31,42H,6,8-14,19-20H2,1-4H3,(H,43,47,48).
What are the key properties of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 714.23 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 163504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).