1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide

C25H31ClF3N5O5 — CID 75951831

IUPAC1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
SMILESCC1C(=O)N(CCCC(=O)N2CCC3(CC3)C(O)C2)C(C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H31ClF3N5O5/c1-14-22(38)33(9-2-3-20(36)32-10-8-24(6-7-24)19(35)13-32)18(21(30)37)12-34(14)23(39)31-15-4-5-16(17(26)11-15)25(27,28)29/h4-5,11,14,18-19,35H,2-3,6-10,12-13H2,1H3,(H2,30,37)(H,31,39)
InChIKeyDQVWVRYEVWKJIM-UHFFFAOYSA-N
MW574.00 g/mol
LogP2.43
Rot. Bonds6

About 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide

1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide (PubChem CID 75951831) has the molecular formula C25H31ClF3N5O5 and a molecular weight of 574.00 g/mol. Its IUPAC name is 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
PubChem CID75951831
Molecular FormulaC25H31ClF3N5O5
Molecular Weight574.00 g/mol
Exact Mass573.20
IUPAC Name1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
SMILESCC1C(=O)N(CCCC(=O)N2CCC3(CC3)C(O)C2)C(C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H31ClF3N5O5/c1-14-22(38)33(9-2-3-20(36)32-10-8-24(6-7-24)19(35)13-32)18(21(30)37)12-34(14)23(39)31-15-4-5-16(17(26)11-15)25(27,28)29/h4-5,11,14,18-19,35H,2-3,6-10,12-13H2,1H3,(H2,30,37)(H,31,39)
InChIKeyDQVWVRYEVWKJIM-UHFFFAOYSA-N
XLogP2.43
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.00
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The IUPAC name of 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide (CID 75951831) is 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The canonical SMILES for 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide is CC1C(=O)N(CCCC(=O)N2CCC3(CC3)C(O)C2)C(C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The InChIKey is DQVWVRYEVWKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N5O5/c1-14-22(38)33(9-2-3-20(36)32-10-8-24(6-7-24)19(35)13-32)18(21(30)37)12-34(14)23(39)31-15-4-5-16(17(26)11-15)25(27,28)29/h4-5,11,14,18-19,35H,2-3,6-10,12-13H2,1H3,(H2,30,37)(H,31,39).
What are the key properties of 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide has a molecular weight of 574.00 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide is sourced from PubChem (CID 75951831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).