N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

C23H28F5N5O2S — CID 156735224

About N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735224) has the molecular formula C23H28F5N5O2S and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 156735224
• Molecular Formula: C23H28F5N5O2S
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.19
• IUPAC Name: N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(COCC(F)(F)F)C3)CC2)s1
• InChI: InChI=1S/C23H28F5N5O2S/c24-16-8-18(25)19(29-9-16)10-30-21(34)20-11-31-22(36-20)32-6-3-17(4-7-32)33-5-1-2-15(12-33)13-35-14-23(26,27)28/h8-9,11,15,17H,1-7,10,12-14H2,(H,30,34)
• InChIKey: MGVMZZPBXYYHDX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735224) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(COCC(F)(F)F)C3)CC2)s1.

What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is MGVMZZPBXYYHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N5O2S/c24-16-8-18(25)19(29-9-16)10-30-21(34)20-11-31-22(36-20)32-6-3-17(4-7-32)33-5-1-2-15(12-33)13-35-14-23(26,27)28/h8-9,11,15,17H,1-7,10,12-14H2,(H,30,34).

What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxymethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).