N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

C25H27ClFN3O3 — CID 55658959

IUPACN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
SMILESCc1noc(C)c1COc1ccc(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C25H27ClFN3O3/c1-16-20(17(2)33-29-16)15-32-19-10-8-18(9-11-19)25(31)28-14-23(30-12-3-4-13-30)24-21(26)6-5-7-22(24)27/h5-11,23H,3-4,12-15H2,1-2H3,(H,28,31)
InChIKeyUYYUJWLIKDMJSR-UHFFFAOYSA-N
MW471.96 g/mol
LogP5.23
Rot. Bonds8

About N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide (PubChem CID 55658959) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
PubChem CID55658959
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
SMILESCc1noc(C)c1COc1ccc(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)cc1
InChIInChI=1S/C25H27ClFN3O3/c1-16-20(17(2)33-29-16)15-32-19-10-8-18(9-11-19)25(31)28-14-23(30-12-3-4-13-30)24-21(26)6-5-7-22(24)27/h5-11,23H,3-4,12-15H2,1-2H3,(H,28,31)
InChIKeyUYYUJWLIKDMJSR-UHFFFAOYSA-N
XLogP5.23
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
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4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-piperidin-1-ylpropyl)benzamide
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4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
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[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 29096865
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzamide
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CID 40984777
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
N-(2,3-dichlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 135338189
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 30593708
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide (CID 55658959) is N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide is Cc1noc(C)c1COc1ccc(C(=O)NCC(c2c(F)cccc2Cl)N2CCCC2)cc1.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
The InChIKey is UYYUJWLIKDMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-16-20(17(2)33-29-16)15-32-19-10-8-18(9-11-19)25(31)28-14-23(30-12-3-4-13-30)24-21(26)6-5-7-22(24)27/h5-11,23H,3-4,12-15H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide?
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide has a molecular weight of 471.96 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 55658959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).