[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone

C21H21Cl2F2N3O2 — CID 57401755

IUPAC[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H21Cl2F2N3O2/c22-15-5-3-14(4-6-15)18(17-2-1-9-26-19(17)23)30-16-12-28(13-16)20(29)27-10-7-21(24,25)8-11-27/h1-6,9,16,18H,7-8,10-13H2
InChIKeySHHXUIXPXHEWHL-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.03
Rot. Bonds4

About [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone

[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 57401755) has the molecular formula C21H21Cl2F2N3O2 and a molecular weight of 456.32 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID57401755
Molecular FormulaC21H21Cl2F2N3O2
Molecular Weight456.32 g/mol
Exact Mass455.10
IUPAC Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C(N1CCC(F)(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H21Cl2F2N3O2/c22-15-5-3-14(4-6-15)18(17-2-1-9-26-19(17)23)30-16-12-28(13-16)20(29)27-10-7-21(24,25)8-11-27/h1-6,9,16,18H,7-8,10-13H2
InChIKeySHHXUIXPXHEWHL-UHFFFAOYSA-N
XLogP5.03
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(1-benzhydrylazetidin-3-yl)oxy-(4-chlorophenyl)methyl]-2-chloropyridine
CID 86613745
N-benzyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-[2-(dimethylamino)ethyl]azetidine-1-carboxamide
CID 57399969
2-chloro-3-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine
CID 102045849
2-chloro-3-[(4-chlorophenyl)-[(3R)-piperidin-3-yl]oxymethyl]pyridine
CID 102045851
3-[bis(4-chlorophenyl)methoxy]-N-cyclohexylazetidine-1-carboxamide
CID 68905973
N-tert-butyl-3-[(R)-(4-chlorophenyl)-[2-(1,1-difluoroethyl)phenyl]methoxy]azetidine-1-carboxamide
CID 171493849
N-tert-butyl-3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 11235177
3-[(2-chlorophenyl)-(4-chlorophenyl)methoxy]-N-methyl-N-pentylazetidine-1-carboxamide
CID 11235898
N-(1-bicyclo[2.2.1]heptanyl)-3-[bis(4-chlorophenyl)methoxy]azetidine-1-carboxamide
CID 68904220
[3-(4-chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(2-chloro-3-pyridinyl)methanone
CID 59686171
4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one
CID 58228399
(4,4-difluoropiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 121184561

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 57401755) is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(N1CCC(F)(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.
What is the InChIKey of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is SHHXUIXPXHEWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2F2N3O2/c22-15-5-3-14(4-6-15)18(17-2-1-9-26-19(17)23)30-16-12-28(13-16)20(29)27-10-7-21(24,25)8-11-27/h1-6,9,16,18H,7-8,10-13H2.
What are the key properties of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 456.32 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 57401755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).