[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C19H17Cl2F3N4O3 — CID 4844627

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2F3N4O3/c20-13-7-14(21)17(26-9-13)27-16(29)10-31-18(30)11-3-5-28(6-4-11)15-2-1-12(8-25-15)19(22,23)24/h1-2,7-9,11H,3-6,10H2,(H,26,27,29)
InChIKeyVHXDRNTZYKIRKT-UHFFFAOYSA-N
MW477.27 g/mol
LogP4.20
Rot. Bonds5

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 4844627) has the molecular formula C19H17Cl2F3N4O3 and a molecular weight of 477.27 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID4844627
Molecular FormulaC19H17Cl2F3N4O3
Molecular Weight477.27 g/mol
Exact Mass476.06
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2F3N4O3/c20-13-7-14(21)17(26-9-13)27-16(29)10-31-18(30)11-3-5-28(6-4-11)15-2-1-12(8-25-15)19(22,23)24/h1-2,7-9,11H,3-6,10H2,(H,26,27,29)
InChIKeyVHXDRNTZYKIRKT-UHFFFAOYSA-N
XLogP4.20
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 4844627) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is VHXDRNTZYKIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4O3/c20-13-7-14(21)17(26-9-13)27-16(29)10-31-18(30)11-3-5-28(6-4-11)15-2-1-12(8-25-15)19(22,23)24/h1-2,7-9,11H,3-6,10H2,(H,26,27,29).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 477.27 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 4844627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).