ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate

C46H46Cl2F4N8O10S2 — CID 87609157

IUPACethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(Cl)c3)CC2)nc1C(F)F
InChIInChI=1S/2C23H23ClF2N4O5S/c1-2-35-23(32)18-11-16(12-27)21(28-19(18)20(25)26)30-9-7-15(8-10-30)22(31)29-36(33,34)13-14-3-5-17(24)6-4-14;1-2-35-23(32)18-11-16(12-27)21(28-19(18)20(25)26)30-8-6-15(7-9-30)22(31)29-36(33,34)13-14-4-3-5-17(24)10-14/h3-6,11,15,20H,2,7-10,13H2,1H3,(H,29,31);3-5,10-11,15,20H,2,6-9,13H2,1H3,(H,29,31)
InChIKeyPNIJXISYMBYQEW-UHFFFAOYSA-N
MW1081.95 g/mol
LogP7.17
Rot. Bonds16

About ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate

ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 87609157) has the molecular formula C46H46Cl2F4N8O10S2 and a molecular weight of 1081.95 g/mol. Its IUPAC name is ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID87609157
Molecular FormulaC46H46Cl2F4N8O10S2
Molecular Weight1081.95 g/mol
Exact Mass1080.21
IUPAC Nameethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(Cl)c3)CC2)nc1C(F)F
InChIInChI=1S/2C23H23ClF2N4O5S/c1-2-35-23(32)18-11-16(12-27)21(28-19(18)20(25)26)30-9-7-15(8-10-30)22(31)29-36(33,34)13-14-3-5-17(24)6-4-14;1-2-35-23(32)18-11-16(12-27)21(28-19(18)20(25)26)30-8-6-15(7-9-30)22(31)29-36(33,34)13-14-4-3-5-17(24)10-14/h3-6,11,15,20H,2,7-10,13H2,1H3,(H,29,31);3-5,10-11,15,20H,2,6-9,13H2,1H3,(H,29,31)
InChIKeyPNIJXISYMBYQEW-UHFFFAOYSA-N
XLogP7.17
TPSA258.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.95
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 15983053
CID 15983053
CID 15983672
CID 15983672
CID 24968874
CID 24968874
CID 15982136
CID 15982136
CID 15982926
CID 15982926
CID 15982931
CID 15982931
CID 15983674
CID 15983674
CID 24794574
CID 24794574
CID 24794609
CID 24794609
CID 24794610
CID 24794610
CID 24794611
CID 24794611
CID 24794613
CID 24794613

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (CID 87609157) is ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)nc1C(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cccc(Cl)c3)CC2)nc1C(F)F.
What is the InChIKey of ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is PNIJXISYMBYQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23ClF2N4O5S/c1-2-35-23(32)18-11-16(12-27)21(28-19(18)20(25)26)30-9-7-15(8-10-30)22(31)29-36(33,34)13-14-3-5-17(24)6-4-14;1-2-35-23(32)18-11-16(12-27)21(28-19(18)20(25)26)30-8-6-15(7-9-30)22(31)29-36(33,34)13-14-4-3-5-17(24)10-14/h3-6,11,15,20H,2,7-10,13H2,1H3,(H,29,31);3-5,10-11,15,20H,2,6-9,13H2,1H3,(H,29,31).
What are the key properties of ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 1081.95 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87609157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).