ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate

C25H30ClF3N4O2 — CID 2811591

IUPACethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C25H30ClF3N4O2/c1-2-35-24(34)18-7-9-32(10-8-18)22-6-4-3-5-19(22)17-31-11-13-33(14-12-31)23-21(26)15-20(16-30-23)25(27,28)29/h3-6,15-16,18H,2,7-14,17H2,1H3
InChIKeyRELWAUHBVJHFNT-UHFFFAOYSA-N
MW510.99 g/mol
LogP4.86
Rot. Bonds6

About ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate (PubChem CID 2811591) has the molecular formula C25H30ClF3N4O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate
PubChem CID2811591
Molecular FormulaC25H30ClF3N4O2
Molecular Weight510.99 g/mol
Exact Mass510.20
IUPAC Nameethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccccc2CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1
InChIInChI=1S/C25H30ClF3N4O2/c1-2-35-24(34)18-7-9-32(10-8-18)22-6-4-3-5-19(22)17-31-11-13-33(14-12-31)23-21(26)15-20(16-30-23)25(27,28)29/h3-6,15-16,18H,2,7-14,17H2,1H3
InChIKeyRELWAUHBVJHFNT-UHFFFAOYSA-N
XLogP4.86
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate (CID 2811591) is ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccccc2CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate?
The InChIKey is RELWAUHBVJHFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O2/c1-2-35-24(34)18-7-9-32(10-8-18)22-6-4-3-5-19(22)17-31-11-13-33(14-12-31)23-21(26)15-20(16-30-23)25(27,28)29/h3-6,15-16,18H,2,7-14,17H2,1H3.
What are the key properties of ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate has a molecular weight of 510.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 2811591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).