N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C21H22F3N3O2 — CID 94089806

IUPACN-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCc1cccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3N3O2/c1-14-4-2-5-17(12-14)26-20(25-13-18-6-3-11-29-18)27-19(28)15-7-9-16(10-8-15)21(22,23)24/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H2,25,26,27,28)/t18-/m1/s1
InChIKeyRYYBMLIZCGXKGJ-GOSISDBHSA-N
MW405.42 g/mol
LogP4.39
Rot. Bonds4

About N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 94089806) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID94089806
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCc1cccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3N3O2/c1-14-4-2-5-17(12-14)26-20(25-13-18-6-3-11-29-18)27-19(28)15-7-9-16(10-8-15)21(22,23)24/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H2,25,26,27,28)/t18-/m1/s1
InChIKeyRYYBMLIZCGXKGJ-GOSISDBHSA-N
XLogP4.39
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94090297
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482
3-fluoro-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090481
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 94089806) is N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide is Cc1cccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RYYBMLIZCGXKGJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-14-4-2-5-17(12-14)26-20(25-13-18-6-3-11-29-18)27-19(28)15-7-9-16(10-8-15)21(22,23)24/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H2,25,26,27,28)/t18-/m1/s1.
What are the key properties of N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 405.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 94089806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).