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

C27H27F4N5O2 — CID 146487888

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H27F4N5O2/c1-15-9-18(5-6-22(15)28)23(17-3-4-17)33-25(37)20-11-16(13-36-7-8-38-26(36)32)10-19(12-20)21-14-35(2)34-24(21)27(29,30)31/h5-6,9-12,14,17,23,32H,3-4,7-8,13H2,1-2H3,(H,33,37)/b32-26-/t23-/m0/s1
InChIKeyLYLOQOKJGPHCKN-HFBYFEGMSA-N
MW529.54 g/mol
LogP5.20
Rot. Bonds7

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146487888) has the molecular formula C27H27F4N5O2 and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146487888
Molecular FormulaC27H27F4N5O2
Molecular Weight529.54 g/mol
Exact Mass529.21
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C27H27F4N5O2/c1-15-9-18(5-6-22(15)28)23(17-3-4-17)33-25(37)20-11-16(13-36-7-8-38-26(36)32)10-19(12-20)21-14-35(2)34-24(21)27(29,30)31/h5-6,9-12,14,17,23,32H,3-4,7-8,13H2,1-2H3,(H,33,37)/b32-26-/t23-/m0/s1
InChIKeyLYLOQOKJGPHCKN-HFBYFEGMSA-N
XLogP5.20
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146487888) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is LYLOQOKJGPHCKN-HFBYFEGMSA-N. The full InChI is InChI=1S/C27H27F4N5O2/c1-15-9-18(5-6-22(15)28)23(17-3-4-17)33-25(37)20-11-16(13-36-7-8-38-26(36)32)10-19(12-20)21-14-35(2)34-24(21)27(29,30)31/h5-6,9-12,14,17,23,32H,3-4,7-8,13H2,1-2H3,(H,33,37)/b32-26-/t23-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 529.54 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazolidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146487888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).