methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate

C24H25F3N2O5S — CID 23641511

IUPACmethyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H25F3N2O5S/c1-34-23(31)17-5-2-4-16(14-17)22(30)28-12-10-20(11-13-28)29(19-8-9-19)35(32,33)21-7-3-6-18(15-21)24(25,26)27/h2-7,14-15,19-20H,8-13H2,1H3
InChIKeyMIWCXWOZKGQAJU-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.95
Rot. Bonds6

About methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate

methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate (PubChem CID 23641511) has the molecular formula C24H25F3N2O5S and a molecular weight of 510.53 g/mol. Its IUPAC name is methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate
PubChem CID23641511
Molecular FormulaC24H25F3N2O5S
Molecular Weight510.53 g/mol
Exact Mass510.14
IUPAC Namemethyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H25F3N2O5S/c1-34-23(31)17-5-2-4-16(14-17)22(30)28-12-10-20(11-13-28)29(19-8-9-19)35(32,33)21-7-3-6-18(15-21)24(25,26)27/h2-7,14-15,19-20H,8-13H2,1H3
InChIKeyMIWCXWOZKGQAJU-UHFFFAOYSA-N
XLogP3.95
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate (CID 23641511) is methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate?
The InChIKey is MIWCXWOZKGQAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5S/c1-34-23(31)17-5-2-4-16(14-17)22(30)28-12-10-20(11-13-28)29(19-8-9-19)35(32,33)21-7-3-6-18(15-21)24(25,26)27/h2-7,14-15,19-20H,8-13H2,1H3.
What are the key properties of methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate?
methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate has a molecular weight of 510.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 23641511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).