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

C22H17F5N4O3S — CID 44564684

IUPAC1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C22H17F5N4O3S/c23-15-8-12(9-28-18(15)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32)
InChIKeyBXVBMVIADPEONX-UHFFFAOYSA-N
MW512.46 g/mol
LogP5.06
Rot. Bonds5

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

1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 44564684) has the molecular formula C22H17F5N4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID44564684
Molecular FormulaC22H17F5N4O3S
Molecular Weight512.46 g/mol
Exact Mass512.09
IUPAC Name1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C22H17F5N4O3S/c23-15-8-12(9-28-18(15)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32)
InChIKeyBXVBMVIADPEONX-UHFFFAOYSA-N
XLogP5.06
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 44564684) is 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is BXVBMVIADPEONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O3S/c23-15-8-12(9-28-18(15)31-6-4-11(5-7-31)20(33)34)19(32)30-21-29-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H,33,34)(H,29,30,32).
What are the key properties of 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 512.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44564684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).