N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide

C18H21BrF3NO3 — CID 163259777

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESCN(C(=O)C1CCC2(CC1)OCCO2)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C18H21BrF3NO3/c1-23(15(18(20,21)22)12-2-4-14(19)5-3-12)16(24)13-6-8-17(9-7-13)25-10-11-26-17/h2-5,13,15H,6-11H2,1H3/t15-/m0/s1
InChIKeyNWFRXWLZYMBQRA-HNNXBMFYSA-N
MW436.27 g/mol
LogP4.44
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide (PubChem CID 163259777) has the molecular formula C18H21BrF3NO3 and a molecular weight of 436.27 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide
PubChem CID163259777
Molecular FormulaC18H21BrF3NO3
Molecular Weight436.27 g/mol
Exact Mass435.07
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide
SMILESCN(C(=O)C1CCC2(CC1)OCCO2)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C18H21BrF3NO3/c1-23(15(18(20,21)22)12-2-4-14(19)5-3-12)16(24)13-6-8-17(9-7-13)25-10-11-26-17/h2-5,13,15H,6-11H2,1H3/t15-/m0/s1
InChIKeyNWFRXWLZYMBQRA-HNNXBMFYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide (CID 163259777) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide is CN(C(=O)C1CCC2(CC1)OCCO2)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide?
The InChIKey is NWFRXWLZYMBQRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21BrF3NO3/c1-23(15(18(20,21)22)12-2-4-14(19)5-3-12)16(24)13-6-8-17(9-7-13)25-10-11-26-17/h2-5,13,15H,6-11H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide has a molecular weight of 436.27 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 163259777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).