(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone

C25H22F2N4O2 — CID 77105779

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1cnn(-c2ccccc2C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C25H22F2N4O2/c1-17-14-28-31(15-17)21-9-5-3-7-19(21)24(32)30-13-12-25(26,27)22(16-30)33-23-11-10-18-6-2-4-8-20(18)29-23/h2-11,14-15,22H,12-13,16H2,1H3
InChIKeyINHQQRSMRKDONZ-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.66
Rot. Bonds4

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 77105779) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone
PubChem CID77105779
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1cnn(-c2ccccc2C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)c1
InChIInChI=1S/C25H22F2N4O2/c1-17-14-28-31(15-17)21-9-5-3-7-19(21)24(32)30-13-12-25(26,27)22(16-30)33-23-11-10-18-6-2-4-8-20(18)29-23/h2-11,14-15,22H,12-13,16H2,1H3
InChIKeyINHQQRSMRKDONZ-UHFFFAOYSA-N
XLogP4.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone (CID 77105779) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone is Cc1cnn(-c2ccccc2C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)c1.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is INHQQRSMRKDONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-17-14-28-31(15-17)21-9-5-3-7-19(21)24(32)30-13-12-25(26,27)22(16-30)33-23-11-10-18-6-2-4-8-20(18)29-23/h2-11,14-15,22H,12-13,16H2,1H3.
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(4-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 77105779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).