3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide

C25H23FN2O2 — CID 132915425

IUPAC3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide
SMILESCc1nc2c(NC(=O)CC(c3ccc(F)cc3)c3ccc(C)c(C)c3)cccc2o1
InChIInChI=1S/C25H23FN2O2/c1-15-7-8-19(13-16(15)2)21(18-9-11-20(26)12-10-18)14-24(29)28-22-5-4-6-23-25(22)27-17(3)30-23/h4-13,21H,14H2,1-3H3,(H,28,29)
InChIKeyMFKMCXSJKWRTHX-UHFFFAOYSA-N
MW402.47 g/mol
LogP6.05
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide

3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide (PubChem CID 132915425) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide
PubChem CID132915425
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide
SMILESCc1nc2c(NC(=O)CC(c3ccc(F)cc3)c3ccc(C)c(C)c3)cccc2o1
InChIInChI=1S/C25H23FN2O2/c1-15-7-8-19(13-16(15)2)21(18-9-11-20(26)12-10-18)14-24(29)28-22-5-4-6-23-25(22)27-17(3)30-23/h4-13,21H,14H2,1-3H3,(H,28,29)
InChIKeyMFKMCXSJKWRTHX-UHFFFAOYSA-N
XLogP6.05
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)pentanamide
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1-(2-methyl-1,3-benzoxazol-4-yl)-3-[2-(pyridin-4-ylamino)ethyl]urea
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3-(3,4-dimethylphenyl)-3-phenylpropanoic acid
CID 166063960
N-(2-methyl-1,3-benzoxazol-4-yl)-3-phenyloxolane-3-carboxamide
CID 167774645
N-(4-fluoro-2-methylphenyl)-3-hydroxy-3-phenylpropanamide
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(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 118356527
[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid
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(3S)-3-(2,4-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,5R)-5-(hydroxymethyl)morpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 122626143
(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 92709223
N-[2-[3-(4-fluorophenyl)butanoylamino]phenyl]benzamide
CID 55919521
3-(4-fluorophenyl)-N-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide (CID 132915425) is 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide is Cc1nc2c(NC(=O)CC(c3ccc(F)cc3)c3ccc(C)c(C)c3)cccc2o1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide?
The InChIKey is MFKMCXSJKWRTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-15-7-8-19(13-16(15)2)21(18-9-11-20(26)12-10-18)14-24(29)28-22-5-4-6-23-25(22)27-17(3)30-23/h4-13,21H,14H2,1-3H3,(H,28,29).
What are the key properties of 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide?
3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide has a molecular weight of 402.47 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-N-(2-methyl-1,3-benzoxazol-4-yl)propanamide is sourced from PubChem (CID 132915425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).