[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane

C36H53ClFN3O5S — CID 156884536

IUPAC[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane
SMILESCC(C)(c1cccc(Cl)c1)C(OC(N)=O)c1cccc(F)c1.CC(S)C(=O)NC(CO)CC1CC(C)(C)NC1=O.CC1CCCCC1
InChIInChI=1S/C17H17ClFNO2.C12H22N2O3S.C7H14/c1-17(2,12-6-4-7-13(18)10-12)15(22-16(20)21)11-5-3-8-14(19)9-11;1-7(18)10(16)13-9(6-15)4-8-5-12(2,3)14-11(8)17;1-7-5-3-2-4-6-7/h3-10,15H,1-2H3,(H2,20,21);7-9,15,18H,4-6H2,1-3H3,(H,13,16)(H,14,17);7H,2-6H2,1H3
InChIKeyZKCXRMLUSCLPIW-UHFFFAOYSA-N
MW694.35 g/mol
LogP7.27
Rot. Bonds9

About [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane

[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane (PubChem CID 156884536) has the molecular formula C36H53ClFN3O5S and a molecular weight of 694.35 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane
PubChem CID156884536
Molecular FormulaC36H53ClFN3O5S
Molecular Weight694.35 g/mol
Exact Mass693.34
IUPAC Name[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane
SMILESCC(C)(c1cccc(Cl)c1)C(OC(N)=O)c1cccc(F)c1.CC(S)C(=O)NC(CO)CC1CC(C)(C)NC1=O.CC1CCCCC1
InChIInChI=1S/C17H17ClFNO2.C12H22N2O3S.C7H14/c1-17(2,12-6-4-7-13(18)10-12)15(22-16(20)21)11-5-3-8-14(19)9-11;1-7(18)10(16)13-9(6-15)4-8-5-12(2,3)14-11(8)17;1-7-5-3-2-4-6-7/h3-10,15H,1-2H3,(H2,20,21);7-9,15,18H,4-6H2,1-3H3,(H,13,16)(H,14,17);7H,2-6H2,1H3
InChIKeyZKCXRMLUSCLPIW-UHFFFAOYSA-N
XLogP7.27
TPSA130.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.35
LogP ≤ 57.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane?
The IUPAC name of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane (CID 156884536) is [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane.
What is the SMILES notation for [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane?
The canonical SMILES for [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane is CC(C)(c1cccc(Cl)c1)C(OC(N)=O)c1cccc(F)c1.CC(S)C(=O)NC(CO)CC1CC(C)(C)NC1=O.CC1CCCCC1.
What is the InChIKey of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane?
The InChIKey is ZKCXRMLUSCLPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2.C12H22N2O3S.C7H14/c1-17(2,12-6-4-7-13(18)10-12)15(22-16(20)21)11-5-3-8-14(19)9-11;1-7(18)10(16)13-9(6-15)4-8-5-12(2,3)14-11(8)17;1-7-5-3-2-4-6-7/h3-10,15H,1-2H3,(H2,20,21);7-9,15,18H,4-6H2,1-3H3,(H,13,16)(H,14,17);7H,2-6H2,1H3.
What are the key properties of [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane?
[2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane has a molecular weight of 694.35 g/mol, XLogP of 7.27, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropyl] carbamate;N-[1-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-3-hydroxypropan-2-yl]-2-sulfanylpropanamide;methylcyclohexane is sourced from PubChem (CID 156884536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).