ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate

C37H41ClFN3O4 — CID 66906108

IUPACethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C37H41ClFN3O4/c1-6-45-35(43)27-20-32(38)34(40-21-27)41-19-18-26(31(23-41)30-15-9-10-17-33(30)39)22-42(36(44)46-37(3,4)5)24(2)28-16-11-13-25-12-7-8-14-29(25)28/h7-17,20-21,24,26,31H,6,18-19,22-23H2,1-5H3/t24-,26?,31?/m1/s1
InChIKeySLSDLYJJWLCYQL-ROIUNIJISA-N
MW646.20 g/mol
LogP8.81
Rot. Bonds8

About ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 66906108) has the molecular formula C37H41ClFN3O4 and a molecular weight of 646.20 g/mol. Its IUPAC name is ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID66906108
Molecular FormulaC37H41ClFN3O4
Molecular Weight646.20 g/mol
Exact Mass645.28
IUPAC Nameethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3F)C2)c(Cl)c1
InChIInChI=1S/C37H41ClFN3O4/c1-6-45-35(43)27-20-32(38)34(40-21-27)41-19-18-26(31(23-41)30-15-9-10-17-33(30)39)22-42(36(44)46-37(3,4)5)24(2)28-16-11-13-25-12-7-8-14-29(25)28/h7-17,20-21,24,26,31H,6,18-19,22-23H2,1-5H3/t24-,26?,31?/m1/s1
InChIKeySLSDLYJJWLCYQL-ROIUNIJISA-N
XLogP8.81
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate (CID 66906108) is ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCC(CN(C(=O)OC(C)(C)C)[C@H](C)c3cccc4ccccc34)C(c3ccccc3F)C2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is SLSDLYJJWLCYQL-ROIUNIJISA-N. The full InChI is InChI=1S/C37H41ClFN3O4/c1-6-45-35(43)27-20-32(38)34(40-21-27)41-19-18-26(31(23-41)30-15-9-10-17-33(30)39)22-42(36(44)46-37(3,4)5)24(2)28-16-11-13-25-12-7-8-14-29(25)28/h7-17,20-21,24,26,31H,6,18-19,22-23H2,1-5H3/t24-,26?,31?/m1/s1.
What are the key properties of ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 646.20 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[3-(2-fluorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 66906108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).