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

C21H26F3N5OS — CID 156735080

IUPACN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCC[C@@H](CF)C3)CC2)s1
InChIInChI=1S/C21H26F3N5OS/c22-9-14-2-1-5-29(13-14)16-3-6-28(7-4-16)21-27-12-19(31-21)20(30)26-11-18-17(24)8-15(23)10-25-18/h8,10,12,14,16H,1-7,9,11,13H2,(H,26,30)/t14-/m0/s1
InChIKeyLJBFXAUXXNXJDB-AWEZNQCLSA-N
MW453.53 g/mol
LogP3.40
Rot. Bonds6

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

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735080) has the molecular formula C21H26F3N5OS and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735080
Molecular FormulaC21H26F3N5OS
Molecular Weight453.53 g/mol
Exact Mass453.18
IUPAC NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCC[C@@H](CF)C3)CC2)s1
InChIInChI=1S/C21H26F3N5OS/c22-9-14-2-1-5-29(13-14)16-3-6-28(7-4-16)21-27-12-19(31-21)20(30)26-11-18-17(24)8-15(23)10-25-18/h8,10,12,14,16H,1-7,9,11,13H2,(H,26,30)/t14-/m0/s1
InChIKeyLJBFXAUXXNXJDB-AWEZNQCLSA-N
XLogP3.40
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735080) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)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-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCC[C@@H](CF)C3)CC2)s1.
What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is LJBFXAUXXNXJDB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26F3N5OS/c22-9-14-2-1-5-29(13-14)16-3-6-28(7-4-16)21-27-12-19(31-21)20(30)26-11-18-17(24)8-15(23)10-25-18/h8,10,12,14,16H,1-7,9,11,13H2,(H,26,30)/t14-/m0/s1.
What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-(fluoromethyl)piperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).