methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C29H32ClF3N2O4 — CID 163415470

IUPACmethyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C2=C(C#CC(C)(C)O)C=CC=C(Cl)N2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H32ClF3N2O4/c1-28(2,38)16-15-21-5-4-6-24(30)35(18-20-9-13-23(14-10-20)29(31,32)33)25(21)26(36)34-17-19-7-11-22(12-8-19)27(37)39-3/h4-6,9-10,13-14,19,22,38H,7-8,11-12,17-18H2,1-3H3,(H,34,36)
InChIKeyADZVHZWDQGGXML-UHFFFAOYSA-N
MW565.03 g/mol
LogP5.28
Rot. Bonds6

About methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 163415470) has the molecular formula C29H32ClF3N2O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID163415470
Molecular FormulaC29H32ClF3N2O4
Molecular Weight565.03 g/mol
Exact Mass564.20
IUPAC Namemethyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)C2=C(C#CC(C)(C)O)C=CC=C(Cl)N2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H32ClF3N2O4/c1-28(2,38)16-15-21-5-4-6-24(30)35(18-20-9-13-23(14-10-20)29(31,32)33)25(21)26(36)34-17-19-7-11-22(12-8-19)27(37)39-3/h4-6,9-10,13-14,19,22,38H,7-8,11-12,17-18H2,1-3H3,(H,34,36)
InChIKeyADZVHZWDQGGXML-UHFFFAOYSA-N
XLogP5.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 163415470) is methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)C2=C(C#CC(C)(C)O)C=CC=C(Cl)N2Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is ADZVHZWDQGGXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N2O4/c1-28(2,38)16-15-21-5-4-6-24(30)35(18-20-9-13-23(14-10-20)29(31,32)33)25(21)26(36)34-17-19-7-11-22(12-8-19)27(37)39-3/h4-6,9-10,13-14,19,22,38H,7-8,11-12,17-18H2,1-3H3,(H,34,36).
What are the key properties of methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 565.03 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[7-chloro-3-(3-hydroxy-3-methylbut-1-ynyl)-1-[[4-(trifluoromethyl)phenyl]methyl]azepine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 163415470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).