(2S)-N-[3-chloro-4-(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

C25H32ClF3N4O5 — CID 52913246

IUPAC(2S)-N-[3-chloro-4-(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
SMILESC[C@H]1C(=O)N([C@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H32ClF3N4O5/c1-15-22(37)33(17(14-34)3-5-21(36)31-9-8-24(6-7-24)20(35)13-31)11-10-32(15)23(38)30-16-2-4-18(19(26)12-16)25(27,28)29/h2,4,12,15,17,20,34-35H,3,5-11,13-14H2,1H3,(H,30,38)/t15-,17-,20+/m0/s1
InChIKeyNUTXLGLIASBFFS-RIFZZMRRSA-N
MW561.00 g/mol
LogP2.94
Rot. Bonds6

About (2S)-N-[3-chloro-4-(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

(2S)-N-[3-chloro-4-(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 (PubChem CID 52913246) has the molecular formula C25H32ClF3N4O5 and a molecular weight of 561.00 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(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.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(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
PubChem CID52913246
Molecular FormulaC25H32ClF3N4O5
Molecular Weight561.00 g/mol
Exact Mass560.20
IUPAC Name(2S)-N-[3-chloro-4-(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
SMILESC[C@H]1C(=O)N([C@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H32ClF3N4O5/c1-15-22(37)33(17(14-34)3-5-21(36)31-9-8-24(6-7-24)20(35)13-31)11-10-32(15)23(38)30-16-2-4-18(19(26)12-16)25(27,28)29/h2,4,12,15,17,20,34-35H,3,5-11,13-14H2,1H3,(H,30,38)/t15-,17-,20+/m0/s1
InChIKeyNUTXLGLIASBFFS-RIFZZMRRSA-N
XLogP2.94
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.00
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[3-chloro-4-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(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?
The IUPAC name of (2S)-N-[3-chloro-4-(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 52913246) is (2S)-N-[3-chloro-4-(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.
What is the SMILES notation for (2S)-N-[3-chloro-4-(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?
The canonical SMILES for (2S)-N-[3-chloro-4-(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 is C[C@H]1C(=O)N([C@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (2S)-N-[3-chloro-4-(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?
The InChIKey is NUTXLGLIASBFFS-RIFZZMRRSA-N. The full InChI is InChI=1S/C25H32ClF3N4O5/c1-15-22(37)33(17(14-34)3-5-21(36)31-9-8-24(6-7-24)20(35)13-31)11-10-32(15)23(38)30-16-2-4-18(19(26)12-16)25(27,28)29/h2,4,12,15,17,20,34-35H,3,5-11,13-14H2,1H3,(H,30,38)/t15-,17-,20+/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(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?
(2S)-N-[3-chloro-4-(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 has a molecular weight of 561.00 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(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 is sourced from PubChem (CID 52913246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).