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

C25H31ClF3N5O5 — CID 58232164

IUPAC(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)[C@@H](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)/t14-,18+,19+/m0/s1
InChIKeyDQVWVRYEVWKJIM-GDIGMMSISA-N
MW574.00 g/mol
LogP2.43
Rot. Bonds6

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

(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide (PubChem CID 58232164) has the molecular formula C25H31ClF3N5O5 and a molecular weight of 574.00 g/mol. Its IUPAC name is (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
PubChem CID58232164
Molecular FormulaC25H31ClF3N5O5
Molecular Weight574.00 g/mol
Exact Mass573.20
IUPAC Name(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)[C@@H](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)/t14-,18+,19+/m0/s1
InChIKeyDQVWVRYEVWKJIM-GDIGMMSISA-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 (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide with MolForge

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Related Compounds

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
(2S)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 52913367
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52913245
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 58232205
(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612134
[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67113940
[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67114219
[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate
CID 59149868
N-(3-chloro-4-fluorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 75082212
(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 58232093
N-(3,4-dichlorophenyl)-4-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-7-methyl-6-oxo-1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 75628384
(2S)-N-(3-chlorophenyl)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612250

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The IUPAC name of (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide (CID 58232164) is (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The canonical SMILES for (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide is C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)[C@@H](C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The InChIKey is DQVWVRYEVWKJIM-GDIGMMSISA-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)/t14-,18+,19+/m0/s1.
What are the key properties of (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-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 (3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide is sourced from PubChem (CID 58232164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).