3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid

C24H29F3N2O3S — CID 11179154

IUPAC3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
SMILESC/C(=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)s1
InChIInChI=1S/C24H29F3N2O3S/c1-16(22-10-8-19(33-22)14-28-12-11-23(30)31)29-32-15-17-7-9-20(18-5-3-2-4-6-18)21(13-17)24(25,26)27/h7-10,13,18,28H,2-6,11-12,14-15H2,1H3,(H,30,31)/b29-16-
InChIKeySZEYBQSQIVXQHL-MWLSYYOVSA-N
MW482.57 g/mol
LogP6.32
Rot. Bonds10

About 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid

3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid (PubChem CID 11179154) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
PubChem CID11179154
Molecular FormulaC24H29F3N2O3S
Molecular Weight482.57 g/mol
Exact Mass482.19
IUPAC Name3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid
SMILESC/C(=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)s1
InChIInChI=1S/C24H29F3N2O3S/c1-16(22-10-8-19(33-22)14-28-12-11-23(30)31)29-32-15-17-7-9-20(18-5-3-2-4-6-18)21(13-17)24(25,26)27/h7-10,13,18,28H,2-6,11-12,14-15H2,1H3,(H,30,31)/b29-16-
InChIKeySZEYBQSQIVXQHL-MWLSYYOVSA-N
XLogP6.32
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
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-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid
CID 169061005
4-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoic acid
CID 169061049
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
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
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-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid (CID 11179154) is 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid is C/C(=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid?
The InChIKey is SZEYBQSQIVXQHL-MWLSYYOVSA-N. The full InChI is InChI=1S/C24H29F3N2O3S/c1-16(22-10-8-19(33-22)14-28-12-11-23(30)31)29-32-15-17-7-9-20(18-5-3-2-4-6-18)21(13-17)24(25,26)27/h7-10,13,18,28H,2-6,11-12,14-15H2,1H3,(H,30,31)/b29-16-.
What are the key properties of 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid?
3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid has a molecular weight of 482.57 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]thiophen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 11179154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).