ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C20H27ClFN3O3 — CID 2903612

IUPACethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C20H27ClFN3O3/c1-2-28-20(27)25-12-10-24(11-13-25)19(26)15-6-8-23(9-7-15)14-16-17(21)4-3-5-18(16)22/h3-5,15H,2,6-14H2,1H3
InChIKeyCNKVBUOGZDGJPS-UHFFFAOYSA-N
MW411.91 g/mol
LogP2.99
Rot. Bonds4

About ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 2903612) has the molecular formula C20H27ClFN3O3 and a molecular weight of 411.91 g/mol. Its IUPAC name is ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID2903612
Molecular FormulaC20H27ClFN3O3
Molecular Weight411.91 g/mol
Exact Mass411.17
IUPAC Nameethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C20H27ClFN3O3/c1-2-28-20(27)25-12-10-24(11-13-25)19(26)15-6-8-23(9-7-15)14-16-17(21)4-3-5-18(16)22/h3-5,15H,2,6-14H2,1H3
InChIKeyCNKVBUOGZDGJPS-UHFFFAOYSA-N
XLogP2.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 2903612) is ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is CNKVBUOGZDGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O3/c1-2-28-20(27)25-12-10-24(11-13-25)19(26)15-6-8-23(9-7-15)14-16-17(21)4-3-5-18(16)22/h3-5,15H,2,6-14H2,1H3.
What are the key properties of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 411.91 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2903612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).