ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

C23H20ClF3N4O3S — CID 15949273

IUPACethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C23H20ClF3N4O3S/c1-2-34-22(33)12-5-7-31(8-6-12)20-15(24)9-13(10-28-20)21(32)30-23-29-17(11-35-23)14-3-4-16(25)19(27)18(14)26/h3-4,9-12H,2,5-8H2,1H3,(H,29,30,32)
InChIKeyXWVAHENPSSGHGR-UHFFFAOYSA-N
MW524.95 g/mol
LogP5.31
Rot. Bonds6

About ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 15949273) has the molecular formula C23H20ClF3N4O3S and a molecular weight of 524.95 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID15949273
Molecular FormulaC23H20ClF3N4O3S
Molecular Weight524.95 g/mol
Exact Mass524.09
IUPAC Nameethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C23H20ClF3N4O3S/c1-2-34-22(33)12-5-7-31(8-6-12)20-15(24)9-13(10-28-20)21(32)30-23-29-17(11-35-23)14-3-4-16(25)19(27)18(14)26/h3-4,9-12H,2,5-8H2,1H3,(H,29,30,32)
InChIKeyXWVAHENPSSGHGR-UHFFFAOYSA-N
XLogP5.31
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.95
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 15949273) is ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is XWVAHENPSSGHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S/c1-2-34-22(33)12-5-7-31(8-6-12)20-15(24)9-13(10-28-20)21(32)30-23-29-17(11-35-23)14-3-4-16(25)19(27)18(14)26/h3-4,9-12H,2,5-8H2,1H3,(H,29,30,32).
What are the key properties of ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 524.95 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-5-[[4-(2,3,4-trifluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 15949273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).