1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate

C27H38ClF3N4O2 — CID 160987142

IUPAC1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCCN1CCC2(CCN(c3cc(Cl)cc(CN4CCCC45CN(C(=O)OC(C)C(F)(F)F)C5)c3)CC2)C1
InChIInChI=1S/C27H38ClF3N4O2/c1-3-32-10-6-25(17-32)7-11-33(12-8-25)23-14-21(13-22(28)15-23)16-35-9-4-5-26(35)18-34(19-26)24(36)37-20(2)27(29,30)31/h13-15,20H,3-12,16-19H2,1-2H3
InChIKeyYMMPEROJRNLPBR-UHFFFAOYSA-N
MW543.07 g/mol
LogP5.39
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate

1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 160987142) has the molecular formula C27H38ClF3N4O2 and a molecular weight of 543.07 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
PubChem CID160987142
Molecular FormulaC27H38ClF3N4O2
Molecular Weight543.07 g/mol
Exact Mass542.26
IUPAC Name1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCCN1CCC2(CCN(c3cc(Cl)cc(CN4CCCC45CN(C(=O)OC(C)C(F)(F)F)C5)c3)CC2)C1
InChIInChI=1S/C27H38ClF3N4O2/c1-3-32-10-6-25(17-32)7-11-33(12-8-25)23-14-21(13-22(28)15-23)16-35-9-4-5-26(35)18-34(19-26)24(36)37-20(2)27(29,30)31/h13-15,20H,3-12,16-19H2,1-2H3
InChIKeyYMMPEROJRNLPBR-UHFFFAOYSA-N
XLogP5.39
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157096185
2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
CID 163647945
(2R)-1-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]piperidine-2-carboxylic acid
CID 164965545
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605
1,1,1-trifluoropropan-2-yl 1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159424516
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538617
4-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]butanoic acid
CID 157478503
3-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid
CID 134536337
1-[3-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-isocyanophenyl]piperidine-4-carboxylic acid
CID 140887947
4-[3-chloro-5-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenoxy]butanoic acid
CID 164755065
1,1,1-trifluoropropan-2-yl 2-[[1-(2-chlorophenyl)-3-ethylpyrazol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 160895754
1,1,1-trifluoropropan-2-yl 2-[[2-chloro-6-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 159551341

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate (CID 160987142) is 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate is CCN1CCC2(CCN(c3cc(Cl)cc(CN4CCCC45CN(C(=O)OC(C)C(F)(F)F)C5)c3)CC2)C1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is YMMPEROJRNLPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClF3N4O2/c1-3-32-10-6-25(17-32)7-11-33(12-8-25)23-14-21(13-22(28)15-23)16-35-9-4-5-26(35)18-34(19-26)24(36)37-20(2)27(29,30)31/h13-15,20H,3-12,16-19H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate?
1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 543.07 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 5-[[3-chloro-5-(2-ethyl-2,8-diazaspiro[4.5]decan-8-yl)phenyl]methyl]-2,5-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 160987142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).