1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid

C32H43FN4O7 — CID 70038734

IUPAC1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid
SMILESCOc1cc(NCc2c(F)ccc([N+](=O)[O-])c2N2CCCC(C(=O)O)C2)ccc1NC(=O)COC1CC(C)CCC1C(C)C
InChIInChI=1S/C32H43FN4O7/c1-19(2)23-9-7-20(3)14-28(23)44-18-30(38)35-26-11-8-22(15-29(26)43-4)34-16-24-25(33)10-12-27(37(41)42)31(24)36-13-5-6-21(17-36)32(39)40/h8,10-12,15,19-21,23,28,34H,5-7,9,13-14,16-18H2,1-4H3,(H,35,38)(H,39,40)
InChIKeyDRBLILATTQGFMV-UHFFFAOYSA-N
MW614.72 g/mol
LogP6.07
Rot. Bonds12

About 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid

1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid (PubChem CID 70038734) has the molecular formula C32H43FN4O7 and a molecular weight of 614.72 g/mol. Its IUPAC name is 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid
PubChem CID70038734
Molecular FormulaC32H43FN4O7
Molecular Weight614.72 g/mol
Exact Mass614.31
IUPAC Name1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid
SMILESCOc1cc(NCc2c(F)ccc([N+](=O)[O-])c2N2CCCC(C(=O)O)C2)ccc1NC(=O)COC1CC(C)CCC1C(C)C
InChIInChI=1S/C32H43FN4O7/c1-19(2)23-9-7-20(3)14-28(23)44-18-30(38)35-26-11-8-22(15-29(26)43-4)34-16-24-25(33)10-12-27(37(41)42)31(24)36-13-5-6-21(17-36)32(39)40/h8,10-12,15,19-21,23,28,34H,5-7,9,13-14,16-18H2,1-4H3,(H,35,38)(H,39,40)
InChIKeyDRBLILATTQGFMV-UHFFFAOYSA-N
XLogP6.07
TPSA143.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid (CID 70038734) is 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid is COc1cc(NCc2c(F)ccc([N+](=O)[O-])c2N2CCCC(C(=O)O)C2)ccc1NC(=O)COC1CC(C)CCC1C(C)C.
What is the InChIKey of 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid?
The InChIKey is DRBLILATTQGFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN4O7/c1-19(2)23-9-7-20(3)14-28(23)44-18-30(38)35-26-11-8-22(15-29(26)43-4)34-16-24-25(33)10-12-27(37(41)42)31(24)36-13-5-6-21(17-36)32(39)40/h8,10-12,15,19-21,23,28,34H,5-7,9,13-14,16-18H2,1-4H3,(H,35,38)(H,39,40).
What are the key properties of 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid?
1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid has a molecular weight of 614.72 g/mol, XLogP of 6.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70038734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).