N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide

C20H27ClFN3O5S — CID 3238587

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C20H27ClFN3O5S/c21-18-13-17(22)2-1-16(18)14-23-19(26)15-3-7-24(8-4-15)31(27,28)25-9-5-20(6-10-25)29-11-12-30-20/h1-2,13,15H,3-12,14H2,(H,23,26)
InChIKeyNDLCFVOLSSCPJV-UHFFFAOYSA-N
MW475.97 g/mol
LogP1.89
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (PubChem CID 3238587) has the molecular formula C20H27ClFN3O5S and a molecular weight of 475.97 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
PubChem CID3238587
Molecular FormulaC20H27ClFN3O5S
Molecular Weight475.97 g/mol
Exact Mass475.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C20H27ClFN3O5S/c21-18-13-17(22)2-1-16(18)14-23-19(26)15-3-7-24(8-4-15)31(27,28)25-9-5-20(6-10-25)29-11-12-30-20/h1-2,13,15H,3-12,14H2,(H,23,26)
InChIKeyNDLCFVOLSSCPJV-UHFFFAOYSA-N
XLogP1.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide (CID 3238587) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is O=C(NCc1ccc(F)cc1Cl)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
The InChIKey is NDLCFVOLSSCPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN3O5S/c21-18-13-17(22)2-1-16(18)14-23-19(26)15-3-7-24(8-4-15)31(27,28)25-9-5-20(6-10-25)29-11-12-30-20/h1-2,13,15H,3-12,14H2,(H,23,26).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide has a molecular weight of 475.97 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3238587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).