N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide

C18H28FN3O4S — CID 70861030

IUPACN-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)C)CC2)ccc1CF
InChIInChI=1S/C18H28FN3O4S/c1-4-26-17-11-16(6-5-14(17)12-19)20-18(23)22-9-7-15(8-10-22)21-27(24,25)13(2)3/h5-6,11,13,15,21H,4,7-10,12H2,1-3H3,(H,20,23)
InChIKeySEHQIWMTOBJVIJ-UHFFFAOYSA-N
MW401.50 g/mol
LogP2.88
Rot. Bonds7

About N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide

N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide (PubChem CID 70861030) has the molecular formula C18H28FN3O4S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
PubChem CID70861030
Molecular FormulaC18H28FN3O4S
Molecular Weight401.50 g/mol
Exact Mass401.18
IUPAC NameN-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
SMILESCCOc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)C)CC2)ccc1CF
InChIInChI=1S/C18H28FN3O4S/c1-4-26-17-11-16(6-5-14(17)12-19)20-18(23)22-9-7-15(8-10-22)21-27(24,25)13(2)3/h5-6,11,13,15,21H,4,7-10,12H2,1-3H3,(H,20,23)
InChIKeySEHQIWMTOBJVIJ-UHFFFAOYSA-N
XLogP2.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide?
The IUPAC name of N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide (CID 70861030) is N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide is CCOc1cc(NC(=O)N2CCC(NS(=O)(=O)C(C)C)CC2)ccc1CF.
What is the InChIKey of N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide?
The InChIKey is SEHQIWMTOBJVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O4S/c1-4-26-17-11-16(6-5-14(17)12-19)20-18(23)22-9-7-15(8-10-22)21-27(24,25)13(2)3/h5-6,11,13,15,21H,4,7-10,12H2,1-3H3,(H,20,23).
What are the key properties of N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide?
N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide has a molecular weight of 401.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-(fluoromethyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide is sourced from PubChem (CID 70861030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).