[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

C17H19F2N3O2 — CID 165435396

IUPAC[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(C1CCN(c2nc3ccccc3o2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H19F2N3O2/c18-17(19)6-9-21(10-7-17)15(23)12-5-8-22(11-12)16-20-13-3-1-2-4-14(13)24-16/h1-4,12H,5-11H2
InChIKeyLEESTTBRBAHSJX-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.91
Rot. Bonds2

About [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 165435396) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID165435396
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(C1CCN(c2nc3ccccc3o2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C17H19F2N3O2/c18-17(19)6-9-21(10-7-17)15(23)12-5-8-22(11-12)16-20-13-3-1-2-4-14(13)24-16/h1-4,12H,5-11H2
InChIKeyLEESTTBRBAHSJX-UHFFFAOYSA-N
XLogP2.91
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124689347
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 45178109
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
(4,4-difluoropiperidin-1-yl)-(1-quinoxalin-2-ylpiperidin-3-yl)methanone
CID 163354765
[(3R)-1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(2,5-dihydropyrrol-1-yl)methanone
CID 95502907
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 70769541
[1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]piperidin-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 56873239

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 165435396) is [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(C1CCN(c2nc3ccccc3o2)C1)N1CCC(F)(F)CC1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is LEESTTBRBAHSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-17(19)6-9-21(10-7-17)15(23)12-5-8-22(11-12)16-20-13-3-1-2-4-14(13)24-16/h1-4,12H,5-11H2.
What are the key properties of [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 335.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 165435396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).