N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline

C22H22ClFN2O3 — CID 96541528

IUPACN-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
SMILESCc1nc(CNc2cc(F)ccc2OC[C@H]2CCCO2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN2O3/c1-14-22(15-4-6-16(23)7-5-15)29-21(26-14)12-25-19-11-17(24)8-9-20(19)28-13-18-3-2-10-27-18/h4-9,11,18,25H,2-3,10,12-13H2,1H3/t18-/m1/s1
InChIKeyGYXYZFBJCMFWHT-GOSISDBHSA-N
MW416.88 g/mol
LogP5.61
Rot. Bonds7

About N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline

N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline (PubChem CID 96541528) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
PubChem CID96541528
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC NameN-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
SMILESCc1nc(CNc2cc(F)ccc2OC[C@H]2CCCO2)oc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN2O3/c1-14-22(15-4-6-16(23)7-5-15)29-21(26-14)12-25-19-11-17(24)8-9-20(19)28-13-18-3-2-10-27-18/h4-9,11,18,25H,2-3,10,12-13H2,1H3/t18-/m1/s1
InChIKeyGYXYZFBJCMFWHT-GOSISDBHSA-N
XLogP5.61
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2-carboxamide
CID 126794671
3-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]benzoic acid
CID 122029822
2-[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168609356
5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]-N-[(1R)-1-pyridin-4-ylethyl]aniline
CID 99781783
1-[4-[[5-fluoro-2-(oxolan-2-ylmethoxy)anilino]methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 167901145
5-chloro-N-[(3-methylimidazol-4-yl)methyl]-2-(oxan-2-ylmethoxy)aniline
CID 131961947
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 95616102
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
2-(cyclopropylmethyl)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 126786138
N-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-1-carboxamide
CID 95616338
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
5-[[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119125471

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline?
The IUPAC name of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline (CID 96541528) is N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline?
The canonical SMILES for N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline is Cc1nc(CNc2cc(F)ccc2OC[C@H]2CCCO2)oc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline?
The InChIKey is GYXYZFBJCMFWHT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-14-22(15-4-6-16(23)7-5-15)29-21(26-14)12-25-19-11-17(24)8-9-20(19)28-13-18-3-2-10-27-18/h4-9,11,18,25H,2-3,10,12-13H2,1H3/t18-/m1/s1.
What are the key properties of N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline?
N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline has a molecular weight of 416.88 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methyl]-5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline is sourced from PubChem (CID 96541528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).