3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

C25H26FN3O2 — CID 146455956

IUPAC3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CC2)c1
InChIInChI=1S/C25H26FN3O2/c1-15-10-19(6-7-22(15)26)23(18-4-5-18)28-24(30)21-12-16(11-20(13-21)17-2-3-17)14-29-8-9-31-25(29)27/h6-13,17-18,23,27H,2-5,14H2,1H3,(H,28,30)/b27-25-/t23-/m0/s1
InChIKeyIPHOSFFTFPOWJV-NHKLCZRASA-N
MW419.50 g/mol
LogP4.81
Rot. Bonds7

About 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide

3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (PubChem CID 146455956) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
PubChem CID146455956
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide
SMILES[H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CC2)c1
InChIInChI=1S/C25H26FN3O2/c1-15-10-19(6-7-22(15)26)23(18-4-5-18)28-24(30)21-12-16(11-20(13-21)17-2-3-17)14-29-8-9-31-25(29)27/h6-13,17-18,23,27H,2-5,14H2,1H3,(H,28,30)/b27-25-/t23-/m0/s1
InChIKeyIPHOSFFTFPOWJV-NHKLCZRASA-N
XLogP4.81
TPSA71.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The IUPAC name of 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide (CID 146455956) is 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
The InChIKey is IPHOSFFTFPOWJV-NHKLCZRASA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-15-10-19(6-7-22(15)26)23(18-4-5-18)28-24(30)21-12-16(11-20(13-21)17-2-3-17)14-29-8-9-31-25(29)27/h6-13,17-18,23,27H,2-5,14H2,1H3,(H,28,30)/b27-25-/t23-/m0/s1.
What are the key properties of 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide?
3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide has a molecular weight of 419.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazol-3-yl)methyl]benzamide is sourced from PubChem (CID 146455956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).