[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C26H22FN5O2 — CID 55550996

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H22FN5O2/c27-19-7-9-20(10-8-19)32-25(30-13-3-4-14-30)21(17-28-32)26(33)31-15-11-18(12-16-31)24-29-22-5-1-2-6-23(22)34-24/h1-10,13-14,17-18H,11-12,15-16H2
InChIKeyCKECTBAYDPZBPU-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.96
Rot. Bonds4

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 55550996) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID55550996
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C26H22FN5O2/c27-19-7-9-20(10-8-19)32-25(30-13-3-4-14-30)21(17-28-32)26(33)31-15-11-18(12-16-31)24-29-22-5-1-2-6-23(22)34-24/h1-10,13-14,17-18H,11-12,15-16H2
InChIKeyCKECTBAYDPZBPU-UHFFFAOYSA-N
XLogP4.96
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(4-fluorophenyl)imidazol-4-yl]methanone
CID 9120508
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 46577742
[4-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78848478
(4-cyclohexylpiperazin-1-yl)-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915390
(3-anilinopyrrolidin-1-yl)-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 56533382
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 31889424
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291844
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20915096
N-butyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]-N-methylpiperidine-4-carboxamide
CID 52666453
4-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 38202837
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 25478583
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 51144937

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 55550996) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc(F)cc2)c1-n1cccc1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is CKECTBAYDPZBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-19-7-9-20(10-8-19)32-25(30-13-3-4-14-30)21(17-28-32)26(33)31-15-11-18(12-16-31)24-29-22-5-1-2-6-23(22)34-24/h1-10,13-14,17-18H,11-12,15-16H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 455.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 55550996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).