ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

C24H21F5N4O3S — CID 87861251

IUPACethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2F)CC1
InChIInChI=1S/C24H21F5N4O3S/c1-2-36-22(35)13-6-8-33(9-7-13)20-17(25)10-14(11-30-20)21(34)32-23-31-18(12-37-23)15-4-3-5-16(19(15)26)24(27,28)29/h3-5,10-13H,2,6-9H2,1H3,(H,31,32,34)
InChIKeyWRVXZOMSXHTZLY-UHFFFAOYSA-N
MW540.51 g/mol
LogP5.53
Rot. Bonds6

About ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 87861251) has the molecular formula C24H21F5N4O3S and a molecular weight of 540.51 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID87861251
Molecular FormulaC24H21F5N4O3S
Molecular Weight540.51 g/mol
Exact Mass540.13
IUPAC Nameethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2F)CC1
InChIInChI=1S/C24H21F5N4O3S/c1-2-36-22(35)13-6-8-33(9-7-13)20-17(25)10-14(11-30-20)21(34)32-23-31-18(12-37-23)15-4-3-5-16(19(15)26)24(27,28)29/h3-5,10-13H,2,6-9H2,1H3,(H,31,32,34)
InChIKeyWRVXZOMSXHTZLY-UHFFFAOYSA-N
XLogP5.53
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 87861251) is ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2F)CC1.
What is the InChIKey of ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is WRVXZOMSXHTZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N4O3S/c1-2-36-22(35)13-6-8-33(9-7-13)20-17(25)10-14(11-30-20)21(34)32-23-31-18(12-37-23)15-4-3-5-16(19(15)26)24(27,28)29/h3-5,10-13H,2,6-9H2,1H3,(H,31,32,34).
What are the key properties of ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 540.51 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 87861251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).