N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C31H29F3N8O3 — CID 140815985

IUPACN-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
SMILES[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](CC)c2ncc(CN(C)C)o2)cc1
InChIInChI=1S/C31H29F3N8O3/c1-6-25(28-36-17-24(45-28)18-39(4)5)38-29(43)41-27(26-14-15-37-42(26)22-12-10-21(35-3)11-13-22)19(2)40(30(41)44)23-9-7-8-20(16-23)31(32,33)34/h7-17,25H,6,18H2,1-2,4-5H3,(H,38,43)/t25-/m0/s1
InChIKeyYBMDOOHFPYZVSL-VWLOTQADSA-N
MW618.62 g/mol
LogP6.13
Rot. Bonds8

About N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 140815985) has the molecular formula C31H29F3N8O3 and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
PubChem CID140815985
Molecular FormulaC31H29F3N8O3
Molecular Weight618.62 g/mol
Exact Mass618.23
IUPAC NameN-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
SMILES[C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](CC)c2ncc(CN(C)C)o2)cc1
InChIInChI=1S/C31H29F3N8O3/c1-6-25(28-36-17-24(45-28)18-39(4)5)38-29(43)41-27(26-14-15-37-42(26)22-12-10-21(35-3)11-13-22)19(2)40(30(41)44)23-9-7-8-20(16-23)31(32,33)34/h7-17,25H,6,18H2,1-2,4-5H3,(H,38,43)/t25-/m0/s1
InChIKeyYBMDOOHFPYZVSL-VWLOTQADSA-N
XLogP6.13
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The IUPAC name of N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 140815985) is N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H](CC)c2ncc(CN(C)C)o2)cc1.
What is the InChIKey of N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
The InChIKey is YBMDOOHFPYZVSL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29F3N8O3/c1-6-25(28-36-17-24(45-28)18-39(4)5)38-29(43)41-27(26-14-15-37-42(26)22-12-10-21(35-3)11-13-22)19(2)40(30(41)44)23-9-7-8-20(16-23)31(32,33)34/h7-17,25H,6,18H2,1-2,4-5H3,(H,38,43)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?
N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 618.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]propyl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 140815985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).