[(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

C27H25FN4O2 — CID 125010514

IUPAC[(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1
InChIInChI=1S/C27H25FN4O2/c28-23-8-2-9-24(16-23)34-26-11-3-10-25(30-26)22-7-4-13-32(18-22)27(33)21-6-1-5-20(15-21)17-31-14-12-29-19-31/h1-3,5-6,8-12,14-16,19,22H,4,7,13,17-18H2/t22-/m0/s1
InChIKeyVJWNGAYNORILGF-QFIPXVFZSA-N
MW456.52 g/mol
LogP5.28
Rot. Bonds6

About [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone

[(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (PubChem CID 125010514) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
PubChem CID125010514
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name[(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1
InChIInChI=1S/C27H25FN4O2/c28-23-8-2-9-24(16-23)34-26-11-3-10-25(30-26)22-7-4-13-32(18-22)27(33)21-6-1-5-20(15-21)17-31-14-12-29-19-31/h1-3,5-6,8-12,14-16,19,22H,4,7,13,17-18H2/t22-/m0/s1
InChIKeyVJWNGAYNORILGF-QFIPXVFZSA-N
XLogP5.28
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 129457810
[3-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 125015528
[3-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150633
[3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 110151694
[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454878
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 141269924
[(3S)-3-[3-(3-fluorophenoxy)-1H-pyrazol-5-yl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone
CID 141269913
2-amino-1-[(3R)-3-[6-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95823406
[4-[3-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 110150700
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 99873260

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone (CID 125010514) is [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@H](c2cccc(Oc3cccc(F)c3)n2)C1.
What is the InChIKey of [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
The InChIKey is VJWNGAYNORILGF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-23-8-2-9-24(16-23)34-26-11-3-10-25(30-26)22-7-4-13-32(18-22)27(33)21-6-1-5-20(15-21)17-31-14-12-29-19-31/h1-3,5-6,8-12,14-16,19,22H,4,7,13,17-18H2/t22-/m0/s1.
What are the key properties of [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone?
[(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone has a molecular weight of 456.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[6-(3-fluorophenoxy)-2-pyridinyl]piperidin-1-yl]-[3-(imidazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 125010514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).