CID 89097102

C26H30BF3N2O3 — CID 89097102

IUPAC—
SMILES[B]c1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C26H30BF3N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyJDAPQEGSJAQAOJ-VTNSRFBWSA-N
MW486.34 g/mol
LogP5.05
Rot. Bonds10

About CID 89097102

CID 89097102 (PubChem CID 89097102) has the molecular formula C26H30BF3N2O3 and a molecular weight of 486.34 g/mol.

Molecular Properties

Compound NameCID 89097102
PubChem CID89097102
Molecular FormulaC26H30BF3N2O3
Molecular Weight486.34 g/mol
Exact Mass486.23
IUPAC Name—
SMILES[B]c1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C26H30BF3N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+
InChIKeyJDAPQEGSJAQAOJ-VTNSRFBWSA-N
XLogP5.05
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[[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-[[6-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
CID 75057816
3-[[5-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2,3-dihydro-1H-inden-2-yl]amino]propanoic acid
CID 169061005
3-[[4-[(E)-N-[(4-cyclohexyl-3-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
CID 170902662
3-[[2-chloro-4-[N-[2-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethyl]-C-methylcarbonimidoyl]phenyl]methylamino]propanoic acid
CID 126659420
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004
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
2-[1-[[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-3-yl]acetic acid
CID 151601704
2-[1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidin-2-yl]acetic acid
CID 167062229

Frequently Asked Questions

What is the IUPAC name of CID 89097102?
The IUPAC name of CID 89097102 (CID 89097102) is not available.
What is the SMILES notation for CID 89097102?
The canonical SMILES for CID 89097102 is [B]c1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O.
What is the InChIKey of CID 89097102?
The InChIKey is JDAPQEGSJAQAOJ-VTNSRFBWSA-N. The full InChI is InChI=1S/C26H30BF3N2O3/c1-17(20-8-9-21(24(27)14-20)15-31-12-11-25(33)34)32-35-16-18-7-10-22(19-5-3-2-4-6-19)23(13-18)26(28,29)30/h7-10,13-14,19,31H,2-6,11-12,15-16H2,1H3,(H,33,34)/b32-17+.
What are the key properties of CID 89097102?
CID 89097102 has a molecular weight of 486.34 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89097102 is sourced from PubChem (CID 89097102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).