[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

C23H20ClF6N3O4 — CID 87642075

IUPAC[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)O2
InChIInChI=1S/C23H20ClF6N3O4/c24-18-6-5-16(11-17(18)23(28,29)30)31-19(34)37-33-9-7-21(8-10-33)13-32(20(35)36-21)12-14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,31,34)
InChIKeyMBBUCKQUHCNYFR-UHFFFAOYSA-N
MW551.87 g/mol
LogP6.33
Rot. Bonds4

About [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 87642075) has the molecular formula C23H20ClF6N3O4 and a molecular weight of 551.87 g/mol. Its IUPAC name is [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID87642075
Molecular FormulaC23H20ClF6N3O4
Molecular Weight551.87 g/mol
Exact Mass551.10
IUPAC Name[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)O2
InChIInChI=1S/C23H20ClF6N3O4/c24-18-6-5-16(11-17(18)23(28,29)30)31-19(34)37-33-9-7-21(8-10-33)13-32(20(35)36-21)12-14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,31,34)
InChIKeyMBBUCKQUHCNYFR-UHFFFAOYSA-N
XLogP6.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.87
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 87642075) is [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)ON1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)O2.
What is the InChIKey of [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is MBBUCKQUHCNYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O4/c24-18-6-5-16(11-17(18)23(28,29)30)31-19(34)37-33-9-7-21(8-10-33)13-32(20(35)36-21)12-14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,31,34).
What are the key properties of [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
[2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 551.87 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 87642075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).