methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

C26H31ClF4N4O2 — CID 59427492

IUPACmethyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H31ClF4N4O2/c1-3-20-16-34(24-23(27)12-18(14-32-24)25(36)37-2)10-11-35(20)21-6-8-33(9-7-21)15-17-4-5-19(28)13-22(17)26(29,30)31/h4-5,12-14,20-21H,3,6-11,15-16H2,1-2H3/t20-/m0/s1
InChIKeyDUFXPLUHKSXVRX-FQEVSTJZSA-N
MW543.01 g/mol
LogP5.24
Rot. Bonds6

About methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59427492) has the molecular formula C26H31ClF4N4O2 and a molecular weight of 543.01 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59427492
Molecular FormulaC26H31ClF4N4O2
Molecular Weight543.01 g/mol
Exact Mass542.21
IUPAC Namemethyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H31ClF4N4O2/c1-3-20-16-34(24-23(27)12-18(14-32-24)25(36)37-2)10-11-35(20)21-6-8-33(9-7-21)15-17-4-5-19(28)13-22(17)26(29,30)31/h4-5,12-14,20-21H,3,6-11,15-16H2,1-2H3/t20-/m0/s1
InChIKeyDUFXPLUHKSXVRX-FQEVSTJZSA-N
XLogP5.24
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.01
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 59427492) is methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is DUFXPLUHKSXVRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31ClF4N4O2/c1-3-20-16-34(24-23(27)12-18(14-32-24)25(36)37-2)10-11-35(20)21-6-8-33(9-7-21)15-17-4-5-19(28)13-22(17)26(29,30)31/h4-5,12-14,20-21H,3,6-11,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 543.01 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59427492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).