1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C25H34F6N4O4S — CID 158173988

IUPAC1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCN(S(C)(=O)=O)CC3)C2)CC1)C(F)(F)F
InChIInChI=1S/C25H34F6N4O4S/c1-18(24(26,27)28)39-22(36)33-13-11-32(12-14-33)16-19-3-4-20(25(29,30)31)15-21(19)34-8-5-23(17-34)6-9-35(10-7-23)40(2,37)38/h3-4,15,18H,5-14,16-17H2,1-2H3
InChIKeyGVYJEDONOOIJNW-UHFFFAOYSA-N
MW600.63 g/mol
LogP4.16
Rot. Bonds5

About 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 158173988) has the molecular formula C25H34F6N4O4S and a molecular weight of 600.63 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID158173988
Molecular FormulaC25H34F6N4O4S
Molecular Weight600.63 g/mol
Exact Mass600.22
IUPAC Name1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCN(S(C)(=O)=O)CC3)C2)CC1)C(F)(F)F
InChIInChI=1S/C25H34F6N4O4S/c1-18(24(26,27)28)39-22(36)33-13-11-32(12-14-33)16-19-3-4-20(25(29,30)31)15-21(19)34-8-5-23(17-34)6-9-35(10-7-23)40(2,37)38/h3-4,15,18H,5-14,16-17H2,1-2H3
InChIKeyGVYJEDONOOIJNW-UHFFFAOYSA-N
XLogP4.16
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 8-[[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate;1,1,1-trifluoropropan-2-yl 4-[[2-(2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 4-[[2-(2-methylsulfonyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1,1,1-trifluoropropan-2-yl 8-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157341885
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-(2,2-dihydroxyethyl)-2,7-diazaspiro[3.5]nonan-7-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 166719256
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 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 166650548
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
2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid
CID 158303497
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 155512542
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921902
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 122549668
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 158173988) is 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CCN(S(C)(=O)=O)CC3)C2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GVYJEDONOOIJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F6N4O4S/c1-18(24(26,27)28)39-22(36)33-13-11-32(12-14-33)16-19-3-4-20(25(29,30)31)15-21(19)34-8-5-23(17-34)6-9-35(10-7-23)40(2,37)38/h3-4,15,18H,5-14,16-17H2,1-2H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 600.63 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-[[2-(8-methylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158173988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).