[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

C23H20F2N4O2 — CID 86949033

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H20F2N4O2/c1-28-13-17(21(27-28)16-7-6-15(24)12-18(16)25)23(30)29-10-8-14(9-11-29)22-26-19-4-2-3-5-20(19)31-22/h2-7,12-14H,8-11H2,1H3
InChIKeyACCNKYIDCPZQFE-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.53
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 86949033) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
PubChem CID86949033
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C23H20F2N4O2/c1-28-13-17(21(27-28)16-7-6-15(24)12-18(16)25)23(30)29-10-8-14(9-11-29)22-26-19-4-2-3-5-20(19)31-22/h2-7,12-14H,8-11H2,1H3
InChIKeyACCNKYIDCPZQFE-UHFFFAOYSA-N
XLogP4.53
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[(2S,4S)-2-ethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71681904
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
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(2R)-2-phenyl-N-[2-(4-pyridyl)-1,3-benzoxazol-5-yl]propanamide
CID 71662589
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CID 139209093
5-(1-Methyl-1H-pyrazol-4-yl)-3-(3-(pyridin-4-yl)phenyl)furo[3,2-b]pyridine
CID 155891794
4-fluoro-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 675056
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 776012
2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24790749
2-butyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24794231
6-(3-Benzooxazol-2-yl-phenyl)-pyrrolo[3,4-b]pyridine-5,7-dione
CID 649463
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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone (CID 86949033) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is ACCNKYIDCPZQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-28-13-17(21(27-28)16-7-6-15(24)12-18(16)25)23(30)29-10-8-14(9-11-29)22-26-19-4-2-3-5-20(19)31-22/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 86949033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).