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

C21H22Cl2FN3O2 — CID 57396514

IUPAC[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(N1CCC(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H22Cl2FN3O2/c22-15-5-3-14(4-6-15)19(18-2-1-9-25-20(18)23)29-17-12-27(13-17)21(28)26-10-7-16(24)8-11-26/h1-6,9,16-17,19H,7-8,10-13H2
InChIKeyUCDXCMPPRKNQPN-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.73
Rot. Bonds4

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

[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone (PubChem CID 57396514) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone
PubChem CID57396514
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone
SMILESO=C(N1CCC(F)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIInChI=1S/C21H22Cl2FN3O2/c22-15-5-3-14(4-6-15)19(18-2-1-9-25-20(18)23)29-17-12-27(13-17)21(28)26-10-7-16(24)8-11-26/h1-6,9,16-17,19H,7-8,10-13H2
InChIKeyUCDXCMPPRKNQPN-UHFFFAOYSA-N
XLogP4.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.73
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

Ver-156084
CID 44243144
(R)-{3-[(4-Chlorophenyl)-(2-chloropyridin-3-yl)methoxy]azetidin-1-yl}piperidin-1-ylmethanone
CID 44250208
[3-[(4-Chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 44482558
1-(4-(4-Chlorophenyl)-4-fluoropiperidin-1-yl)-2-(pyridin-4-ylmethoxy)ethanone
CID 52948843
N-benzyl-3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide
CID 56950372
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 57391264
[3-[(2-Chloro-3-pyridinyl)-(3-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 57393456
[3-[(2-Chloro-3-pyridinyl)-(3,4-dichlorophenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 57393458
[3-[(4-Chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 57393459
[3-[(2-Chloro-3-pyridinyl)-(4-methoxyphenyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
CID 57395182
Azepan-1-yl-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
CID 57395183
N-benzyl-3-[(R)-(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]-N-methylazetidine-1-carboxamide
CID 57396515

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone?
The IUPAC name of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone (CID 57396514) is [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone.
What is the SMILES notation for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone?
The canonical SMILES for [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone is O=C(N1CCC(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-fluoropiperidin-1-yl)methanone?
The InChIKey is UCDXCMPPRKNQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O2/c22-15-5-3-14(4-6-15)19(18-2-1-9-25-20(18)23)29-17-12-27(13-17)21(28)26-10-7-16(24)8-11-26/h1-6,9,16-17,19H,7-8,10-13H2.
What are the key properties of [3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone?
[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-(4-fluoropiperidin-1-yl)methanone has a molecular weight of 438.33 g/mol, XLogP of 4.73, 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-fluoropiperidin-1-yl)methanone is sourced from PubChem (CID 57396514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).