N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C19H21F4N3OS — CID 129016380

IUPACN-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CN2CCCC[C@H]2C)s1
InChIInChI=1S/C19H21F4N3OS/c1-11-5-3-4-6-26(11)10-16-17(25-18(28-16)24-12(2)27)13-7-14(19(21,22)23)9-15(20)8-13/h7-9,11H,3-6,10H2,1-2H3,(H,24,25,27)/t11-/m1/s1
InChIKeyYNHQKPWOLWLGIJ-LLVKDONJSA-N
MW415.46 g/mol
LogP5.30
Rot. Bonds4

About N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 129016380) has the molecular formula C19H21F4N3OS and a molecular weight of 415.46 g/mol. Its IUPAC name is N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID129016380
Molecular FormulaC19H21F4N3OS
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC NameN-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CN2CCCC[C@H]2C)s1
InChIInChI=1S/C19H21F4N3OS/c1-11-5-3-4-6-26(11)10-16-17(25-18(28-16)24-12(2)27)13-7-14(19(21,22)23)9-15(20)8-13/h7-9,11H,3-6,10H2,1-2H3,(H,24,25,27)/t11-/m1/s1
InChIKeyYNHQKPWOLWLGIJ-LLVKDONJSA-N
XLogP5.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 129016380) is N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(-c2cc(F)cc(C(F)(F)F)c2)c(CN2CCCC[C@H]2C)s1.
What is the InChIKey of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is YNHQKPWOLWLGIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21F4N3OS/c1-11-5-3-4-6-26(11)10-16-17(25-18(28-16)24-12(2)27)13-7-14(19(21,22)23)9-15(20)8-13/h7-9,11H,3-6,10H2,1-2H3,(H,24,25,27)/t11-/m1/s1.
What are the key properties of N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 129016380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).