tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate

C31H42F3N3O3 — CID 87710778

IUPACtert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate
SMILESCCc1nc(CC=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)OC(C)(C)C
InChIInChI=1S/C31H42F3N3O3/c1-5-28-24(20-35-17-16-29(38)40-30(2,3)4)12-13-25(37-28)15-18-36-39-21-22-11-14-26(23-9-7-6-8-10-23)27(19-22)31(32,33)34/h11-14,18-19,23,35H,5-10,15-17,20-21H2,1-4H3
InChIKeyFRDGDKLKSXPKCC-UHFFFAOYSA-N
MW561.69 g/mol
LogP7.28
Rot. Bonds12

About tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate

tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate (PubChem CID 87710778) has the molecular formula C31H42F3N3O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate
PubChem CID87710778
Molecular FormulaC31H42F3N3O3
Molecular Weight561.69 g/mol
Exact Mass561.32
IUPAC Nametert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate
SMILESCCc1nc(CC=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)OC(C)(C)C
InChIInChI=1S/C31H42F3N3O3/c1-5-28-24(20-35-17-16-29(38)40-30(2,3)4)12-13-25(37-28)15-18-36-39-21-22-11-14-26(23-9-7-6-8-10-23)27(19-22)31(32,33)34/h11-14,18-19,23,35H,5-10,15-17,20-21H2,1-4H3
InChIKeyFRDGDKLKSXPKCC-UHFFFAOYSA-N
XLogP7.28
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 89097102
CID 89097102
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
CID 142971056
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
CID 11179154
3-[[4-[[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethenylamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 91283419
3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]-[(E)-ethylideneamino]oxymethyl]-2-ethylphenyl]methylamino]propanoic acid
CID 87260634
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
CID 170902662
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
CID 87395567
4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
CID 86664753
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 87544317
3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
CID 73085970
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate?
The IUPAC name of tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate (CID 87710778) is tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate is CCc1nc(CC=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate?
The InChIKey is FRDGDKLKSXPKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N3O3/c1-5-28-24(20-35-17-16-29(38)40-30(2,3)4)12-13-25(37-28)15-18-36-39-21-22-11-14-26(23-9-7-6-8-10-23)27(19-22)31(32,33)34/h11-14,18-19,23,35H,5-10,15-17,20-21H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate?
tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate has a molecular weight of 561.69 g/mol, XLogP of 7.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethyl-3-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 87710778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).