[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

C25H20F4N4O — CID 125017299

IUPAC[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C25H20F4N4O/c26-18-9-6-15(7-10-18)19-4-1-5-20(30-19)17-3-2-12-33(14-17)23(34)16-8-11-21-22(13-16)32-24(31-21)25(27,28)29/h1,4-11,13,17H,2-3,12,14H2,(H,31,32)/t17-/m0/s1
InChIKeyXGNGOHJTNFQMRG-KRWDZBQOSA-N
MW468.45 g/mol
LogP5.80
Rot. Bonds3

About [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone

[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (PubChem CID 125017299) has the molecular formula C25H20F4N4O and a molecular weight of 468.45 g/mol. Its IUPAC name is [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
PubChem CID125017299
Molecular FormulaC25H20F4N4O
Molecular Weight468.45 g/mol
Exact Mass468.16
IUPAC Name[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1
InChIInChI=1S/C25H20F4N4O/c26-18-9-6-15(7-10-18)19-4-1-5-20(30-19)17-3-2-12-33(14-17)23(34)16-8-11-21-22(13-16)32-24(31-21)25(27,28)29/h1,4-11,13,17H,2-3,12,14H2,(H,31,32)/t17-/m0/s1
InChIKeyXGNGOHJTNFQMRG-KRWDZBQOSA-N
XLogP5.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
CID 95816737
(4-fluorophenyl)-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110249296
[3-(dimethylamino)phenyl]-[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 110255959
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 71690227
[3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 110075948
[(3R)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-(2-methyl-1-phenylbenzimidazol-5-yl)methanone
CID 129453909
quinolin-6-yl-[(3R)-3-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 129453468
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
(3-fluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137680
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808958
[(3R)-3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-phenylmethanone
CID 95808945

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone (CID 125017299) is [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCC[C@H](c2cccc(-c3ccc(F)cc3)n2)C1.
What is the InChIKey of [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
The InChIKey is XGNGOHJTNFQMRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20F4N4O/c26-18-9-6-15(7-10-18)19-4-1-5-20(30-19)17-3-2-12-33(14-17)23(34)16-8-11-21-22(13-16)32-24(31-21)25(27,28)29/h1,4-11,13,17H,2-3,12,14H2,(H,31,32)/t17-/m0/s1.
What are the key properties of [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone?
[(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone has a molecular weight of 468.45 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(4-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 125017299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).