6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide

C22H18ClF4N5O2S — CID 44565185

IUPAC6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESNC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C22H18ClF4N5O2S/c23-15-8-12(9-29-19(15)32-6-4-11(5-7-32)18(28)33)20(34)31-21-30-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H2,28,33)(H,30,31,34)
InChIKeyRDTWLEBCFLFHPB-UHFFFAOYSA-N
MW527.93 g/mol
LogP4.97
Rot. Bonds5

About 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide

6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide (PubChem CID 44565185) has the molecular formula C22H18ClF4N5O2S and a molecular weight of 527.93 g/mol. Its IUPAC name is 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
PubChem CID44565185
Molecular FormulaC22H18ClF4N5O2S
Molecular Weight527.93 g/mol
Exact Mass527.08
IUPAC Name6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
SMILESNC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1
InChIInChI=1S/C22H18ClF4N5O2S/c23-15-8-12(9-29-19(15)32-6-4-11(5-7-32)18(28)33)20(34)31-21-30-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H2,28,33)(H,30,31,34)
InChIKeyRDTWLEBCFLFHPB-UHFFFAOYSA-N
XLogP4.97
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.93
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide (CID 44565185) is 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide is NC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2Cl)CC1.
What is the InChIKey of 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is RDTWLEBCFLFHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O2S/c23-15-8-12(9-29-19(15)32-6-4-11(5-7-32)18(28)33)20(34)31-21-30-16(10-35-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H2,28,33)(H,30,31,34).
What are the key properties of 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide?
6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 527.93 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 44565185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).