ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate

C21H25F2N3O2 — CID 53317582

IUPACethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIInChI=1S/C21H25F2N3O2/c1-2-28-21(27)16-10-18(13-25-12-16)26-7-5-14(6-8-26)20(24)11-15-9-17(22)3-4-19(15)23/h3-4,9-10,12-14,20H,2,5-8,11,24H2,1H3/t20-/m1/s1
InChIKeyWORSZPDWEGVQNR-HXUWFJFHSA-N
MW389.45 g/mol
LogP3.32
Rot. Bonds6

About ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 53317582) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID53317582
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Nameethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1
InChIInChI=1S/C21H25F2N3O2/c1-2-28-21(27)16-10-18(13-25-12-16)26-7-5-14(6-8-26)20(24)11-15-9-17(22)3-4-19(15)23/h3-4,9-10,12-14,20H,2,5-8,11,24H2,1H3/t20-/m1/s1
InChIKeyWORSZPDWEGVQNR-HXUWFJFHSA-N
XLogP3.32
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate (CID 53317582) is ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(N2CCC([C@H](N)Cc3cc(F)ccc3F)CC2)c1.
What is the InChIKey of ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is WORSZPDWEGVQNR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-2-28-21(27)16-10-18(13-25-12-16)26-7-5-14(6-8-26)20(24)11-15-9-17(22)3-4-19(15)23/h3-4,9-10,12-14,20H,2,5-8,11,24H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 53317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).