3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane

C34H53F3N2O3 — CID 142971056

IUPAC3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C)c1.CC.CC.CCC
InChIInChI=1S/C27H33F3N2O3.C3H8.2C2H6/c1-18-14-22(9-10-23(18)16-31-13-12-26(33)34)19(2)32-35-17-20-8-11-24(21-6-4-3-5-7-21)25(15-20)27(28,29)30;1-3-2;2*1-2/h8-11,14-15,21,31H,3-7,12-13,16-17H2,1-2H3,(H,33,34);3H2,1-2H3;2*1-2H3/b32-19+;;;
InChIKeyNSLPRNKVMWRVCC-NPGWZDISSA-N
MW594.80 g/mol
LogP10.04
Rot. Bonds10

About 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane

3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane (PubChem CID 142971056) has the molecular formula C34H53F3N2O3 and a molecular weight of 594.80 g/mol. Its IUPAC name is 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane.

Molecular Properties

Compound Name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
PubChem CID142971056
Molecular FormulaC34H53F3N2O3
Molecular Weight594.80 g/mol
Exact Mass594.40
IUPAC Name3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane
SMILESC/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C)c1.CC.CC.CCC
InChIInChI=1S/C27H33F3N2O3.C3H8.2C2H6/c1-18-14-22(9-10-23(18)16-31-13-12-26(33)34)19(2)32-35-17-20-8-11-24(21-6-4-3-5-7-21)25(15-20)27(28,29)30;1-3-2;2*1-2/h8-11,14-15,21,31H,3-7,12-13,16-17H2,1-2H3,(H,33,34);3H2,1-2H3;2*1-2H3/b32-19+;;;
InChIKeyNSLPRNKVMWRVCC-NPGWZDISSA-N
XLogP10.04
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 510.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]propanoic acid;ethane
CID 142971055
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
2-[[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methylamino]methyl]prop-2-enoic acid
CID 170902662
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-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 126723004
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-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 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane?
The IUPAC name of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane (CID 142971056) is 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane.
What is the SMILES notation for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane?
The canonical SMILES for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane is C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C)c1.CC.CC.CCC.
What is the InChIKey of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane?
The InChIKey is NSLPRNKVMWRVCC-NPGWZDISSA-N. The full InChI is InChI=1S/C27H33F3N2O3.C3H8.2C2H6/c1-18-14-22(9-10-23(18)16-31-13-12-26(33)34)19(2)32-35-17-20-8-11-24(21-6-4-3-5-7-21)25(15-20)27(28,29)30;1-3-2;2*1-2/h8-11,14-15,21,31H,3-7,12-13,16-17H2,1-2H3,(H,33,34);3H2,1-2H3;2*1-2H3/b32-19+;;;.
What are the key properties of 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane?
3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane has a molecular weight of 594.80 g/mol, XLogP of 10.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenyl]methylamino]propanoic acid;ethane;propane is sourced from PubChem (CID 142971056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).