2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide

C25H24F4N4O4 — CID 118167975

IUPAC2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
SMILESCn1cnc(-c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1
InChIInChI=1S/C25H24F4N4O4/c1-32-13-20(31-14-32)16-4-7-21(18(11-16)24(30)35)36-22-8-9-33(12-19(22)26)23(34)10-15-2-5-17(6-3-15)37-25(27,28)29/h2-7,11,13-14,19,22H,8-10,12H2,1H3,(H2,30,35)/t19-,22-/m0/s1
InChIKeyFTQHIXHKGWFGGM-UGKGYDQZSA-N
MW520.48 g/mol
LogP3.65
Rot. Bonds7

About 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide

2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide (PubChem CID 118167975) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
PubChem CID118167975
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide
SMILESCn1cnc(-c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1
InChIInChI=1S/C25H24F4N4O4/c1-32-13-20(31-14-32)16-4-7-21(18(11-16)24(30)35)36-22-8-9-33(12-19(22)26)23(34)10-15-2-5-17(6-3-15)37-25(27,28)29/h2-7,11,13-14,19,22H,8-10,12H2,1H3,(H2,30,35)/t19-,22-/m0/s1
InChIKeyFTQHIXHKGWFGGM-UGKGYDQZSA-N
XLogP3.65
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide?
The IUPAC name of 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide (CID 118167975) is 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide.
What is the SMILES notation for 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide?
The canonical SMILES for 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide is Cn1cnc(-c2ccc(O[C@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c(C(N)=O)c2)c1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide?
The InChIKey is FTQHIXHKGWFGGM-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-32-13-20(31-14-32)16-4-7-21(18(11-16)24(30)35)36-22-8-9-33(12-19(22)26)23(34)10-15-2-5-17(6-3-15)37-25(27,28)29/h2-7,11,13-14,19,22H,8-10,12H2,1H3,(H2,30,35)/t19-,22-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide?
2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide has a molecular weight of 520.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-5-(1-methylimidazol-4-yl)benzamide is sourced from PubChem (CID 118167975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).