1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone

C22H18F2N4O2 — CID 90298427

IUPAC1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
SMILESO=C(c1cccc2[nH]cnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-17-20(15)26-13-25-17)12-18(22)30-19-9-8-14-4-1-2-6-16(14)27-19/h1-9,13,18H,10-12H2,(H,25,26)/t18-/m0/s1
InChIKeyRGCVWVPTCVUBJN-SFHVURJKSA-N
MW408.41 g/mol
LogP4.04
Rot. Bonds3

About 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone

1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone (PubChem CID 90298427) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
PubChem CID90298427
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
SMILESO=C(c1cccc2[nH]cnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-17-20(15)26-13-25-17)12-18(22)30-19-9-8-14-4-1-2-6-16(14)27-19/h1-9,13,18H,10-12H2,(H,25,26)/t18-/m0/s1
InChIKeyRGCVWVPTCVUBJN-SFHVURJKSA-N
XLogP4.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone (CID 90298427) is 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone is O=C(c1cccc2[nH]cnc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1.
What is the InChIKey of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
The InChIKey is RGCVWVPTCVUBJN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-22(24)10-11-28(21(29)15-5-3-7-17-20(15)26-13-25-17)12-18(22)30-19-9-8-14-4-1-2-6-16(14)27-19/h1-9,13,18H,10-12H2,(H,25,26)/t18-/m0/s1.
What are the key properties of 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone?
1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone has a molecular weight of 408.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone is sourced from PubChem (CID 90298427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).