3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide

C24H29F3N4O3 — CID 76528916

IUPAC3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
SMILESCCC(=NOCc1ccc(C(F)(F)F)cc1)c1cnc(CCC(=O)NCC2CCOCC2)nc1
InChIInChI=1S/C24H29F3N4O3/c1-2-21(31-34-16-18-3-5-20(6-4-18)24(25,26)27)19-14-28-22(29-15-19)7-8-23(32)30-13-17-9-11-33-12-10-17/h3-6,14-15,17H,2,7-13,16H2,1H3,(H,30,32)
InChIKeyFLXMLISMCUFXNO-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.30
Rot. Bonds10

About 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide

3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide (PubChem CID 76528916) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
PubChem CID76528916
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
SMILESCCC(=NOCc1ccc(C(F)(F)F)cc1)c1cnc(CCC(=O)NCC2CCOCC2)nc1
InChIInChI=1S/C24H29F3N4O3/c1-2-21(31-34-16-18-3-5-20(6-4-18)24(25,26)27)19-14-28-22(29-15-19)7-8-23(32)30-13-17-9-11-33-12-10-17/h3-6,14-15,17H,2,7-13,16H2,1H3,(H,30,32)
InChIKeyFLXMLISMCUFXNO-UHFFFAOYSA-N
XLogP4.30
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide
CID 57415598
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
2-[[5-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]amino]-N-(oxan-4-ylmethyl)acetamide
CID 57414600
2-[[5-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414736
2-[[5-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528867
2-[[5-(C-ethyl-N-phenylmethoxycarbonimidoyl)-2-pyridinyl]oxy]-N-(oxan-4-ylmethyl)acetamide
CID 76528552
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469232
2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide
CID 57415357
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
2-[4-[(Z)-C-ethyl-N-(5-ethylpyrimidin-2-yl)oxycarbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 88921555

Frequently Asked Questions

What is the IUPAC name of 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?
The IUPAC name of 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide (CID 76528916) is 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?
The canonical SMILES for 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide is CCC(=NOCc1ccc(C(F)(F)F)cc1)c1cnc(CCC(=O)NCC2CCOCC2)nc1.
What is the InChIKey of 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?
The InChIKey is FLXMLISMCUFXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-2-21(31-34-16-18-3-5-20(6-4-18)24(25,26)27)19-14-28-22(29-15-19)7-8-23(32)30-13-17-9-11-33-12-10-17/h3-6,14-15,17H,2,7-13,16H2,1H3,(H,30,32).
What are the key properties of 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide?
3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 478.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 76528916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).