ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate

C23H25ClF2N2O2 — CID 178080109

IUPACethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)C(c2ccc(C3CCN(c4ncccc4Cl)CC3)cc2)C1(F)F
InChIInChI=1S/C23H25ClF2N2O2/c1-3-30-21(29)22(2)19(23(22,25)26)17-8-6-15(7-9-17)16-10-13-28(14-11-16)20-18(24)5-4-12-27-20/h4-9,12,16,19H,3,10-11,13-14H2,1-2H3
InChIKeyDBZRSQPJKOTLFP-UHFFFAOYSA-N
MW434.91 g/mol
LogP5.42
Rot. Bonds5

About ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate

ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate (PubChem CID 178080109) has the molecular formula C23H25ClF2N2O2 and a molecular weight of 434.91 g/mol. Its IUPAC name is ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate
PubChem CID178080109
Molecular FormulaC23H25ClF2N2O2
Molecular Weight434.91 g/mol
Exact Mass434.16
IUPAC Nameethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C)C(c2ccc(C3CCN(c4ncccc4Cl)CC3)cc2)C1(F)F
InChIInChI=1S/C23H25ClF2N2O2/c1-3-30-21(29)22(2)19(23(22,25)26)17-8-6-15(7-9-17)16-10-13-28(14-11-16)20-18(24)5-4-12-27-20/h4-9,12,16,19H,3,10-11,13-14H2,1-2H3
InChIKeyDBZRSQPJKOTLFP-UHFFFAOYSA-N
XLogP5.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate (CID 178080109) is ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate is CCOC(=O)C1(C)C(c2ccc(C3CCN(c4ncccc4Cl)CC3)cc2)C1(F)F.
What is the InChIKey of ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate?
The InChIKey is DBZRSQPJKOTLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O2/c1-3-30-21(29)22(2)19(23(22,25)26)17-8-6-15(7-9-17)16-10-13-28(14-11-16)20-18(24)5-4-12-27-20/h4-9,12,16,19H,3,10-11,13-14H2,1-2H3.
What are the key properties of ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate?
ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate has a molecular weight of 434.91 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 178080109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).