3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane

C53H75F3N8O9 — CID 91605404

IUPAC3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cn2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.CCN=C=O.CCOC(=O)CCNC(=O)c1ccc(CNC2CCC(C(C)(C)C)CC2)nc1
InChIInChI=1S/C28H35F3N4O5.C22H35N3O3.C3H5NO/c1-27(2,3)19-5-10-22(11-6-19)35(26(39)34-20-8-12-23(13-9-20)40-28(29,30)31)17-21-7-4-18(16-33-21)25(38)32-15-14-24(36)37;1-5-28-20(26)12-13-23-21(27)16-6-9-19(24-14-16)15-25-18-10-7-17(8-11-18)22(2,3)4;1-2-4-3-5/h4,7-9,12-13,16,19,22H,5-6,10-11,14-15,17H2,1-3H3,(H,32,38)(H,34,39)(H,36,37);6,9,14,17-18,25H,5,7-8,10-13,15H2,1-4H3,(H,23,27);2H2,1H3
InChIKeySPGYALNMQGSLKW-UHFFFAOYSA-N
MW1025.22 g/mol
LogP9.62
Rot. Bonds18

About 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane

3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane (PubChem CID 91605404) has the molecular formula C53H75F3N8O9 and a molecular weight of 1025.22 g/mol. Its IUPAC name is 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane.

Molecular Properties

Compound Name3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane
PubChem CID91605404
Molecular FormulaC53H75F3N8O9
Molecular Weight1025.22 g/mol
Exact Mass1024.56
IUPAC Name3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cn2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.CCN=C=O.CCOC(=O)CCNC(=O)c1ccc(CNC2CCC(C(C)(C)C)CC2)nc1
InChIInChI=1S/C28H35F3N4O5.C22H35N3O3.C3H5NO/c1-27(2,3)19-5-10-22(11-6-19)35(26(39)34-20-8-12-23(13-9-20)40-28(29,30)31)17-21-7-4-18(16-33-21)25(38)32-15-14-24(36)37;1-5-28-20(26)12-13-23-21(27)16-6-9-19(24-14-16)15-25-18-10-7-17(8-11-18)22(2,3)4;1-2-4-3-5/h4,7-9,12-13,16,19,22H,5-6,10-11,14-15,17H2,1-3H3,(H,32,38)(H,34,39)(H,36,37);6,9,14,17-18,25H,5,7-8,10-13,15H2,1-4H3,(H,23,27);2H2,1H3
InChIKeySPGYALNMQGSLKW-UHFFFAOYSA-N
XLogP9.62
TPSA230.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.22
LogP ≤ 59.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane?
The IUPAC name of 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane (CID 91605404) is 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane.
What is the SMILES notation for 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane?
The canonical SMILES for 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cn2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.CCN=C=O.CCOC(=O)CCNC(=O)c1ccc(CNC2CCC(C(C)(C)C)CC2)nc1.
What is the InChIKey of 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane?
The InChIKey is SPGYALNMQGSLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O5.C22H35N3O3.C3H5NO/c1-27(2,3)19-5-10-22(11-6-19)35(26(39)34-20-8-12-23(13-9-20)40-28(29,30)31)17-21-7-4-18(16-33-21)25(38)32-15-14-24(36)37;1-5-28-20(26)12-13-23-21(27)16-6-9-19(24-14-16)15-25-18-10-7-17(8-11-18)22(2,3)4;1-2-4-3-5/h4,7-9,12-13,16,19,22H,5-6,10-11,14-15,17H2,1-3H3,(H,32,38)(H,34,39)(H,36,37);6,9,14,17-18,25H,5,7-8,10-13,15H2,1-4H3,(H,23,27);2H2,1H3.
What are the key properties of 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane?
3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane has a molecular weight of 1025.22 g/mol, XLogP of 9.62, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyridine-3-carbonyl]amino]propanoic acid;ethyl 3-[[6-[[(4-tert-butylcyclohexyl)amino]methyl]pyridine-3-carbonyl]amino]propanoate;isocyanatoethane is sourced from PubChem (CID 91605404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).