ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate

C31H33ClF2N2O4 — CID 135216622

IUPACethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(C=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C31H33ClF2N2O4/c1-4-39-27(38)18-23-29(36-14-12-31(2,3)13-15-36)28(25(19-37)35-30(23)32)21-7-10-26(24(34)17-21)40-16-11-20-5-8-22(33)9-6-20/h5-10,17,19H,4,11-16,18H2,1-3H3
InChIKeyNCDINJOJULVECK-UHFFFAOYSA-N
MW571.06 g/mol
LogP6.85
Rot. Bonds10

About ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate

ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate (PubChem CID 135216622) has the molecular formula C31H33ClF2N2O4 and a molecular weight of 571.06 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate
PubChem CID135216622
Molecular FormulaC31H33ClF2N2O4
Molecular Weight571.06 g/mol
Exact Mass570.21
IUPAC Nameethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(Cl)nc(C=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C31H33ClF2N2O4/c1-4-39-27(38)18-23-29(36-14-12-31(2,3)13-15-36)28(25(19-37)35-30(23)32)21-7-10-26(24(34)17-21)40-16-11-20-5-8-22(33)9-6-20/h5-10,17,19H,4,11-16,18H2,1-3H3
InChIKeyNCDINJOJULVECK-UHFFFAOYSA-N
XLogP6.85
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate (CID 135216622) is ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate is CCOC(=O)Cc1c(Cl)nc(C=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c1N1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?
The InChIKey is NCDINJOJULVECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N2O4/c1-4-39-27(38)18-23-29(36-14-12-31(2,3)13-15-36)28(25(19-37)35-30(23)32)21-7-10-26(24(34)17-21)40-16-11-20-5-8-22(33)9-6-20/h5-10,17,19H,4,11-16,18H2,1-3H3.
What are the key properties of ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate?
ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate has a molecular weight of 571.06 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-formyl-3-pyridinyl]acetate is sourced from PubChem (CID 135216622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).