(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide

C26H34ClF3N4O4 — CID 58232158

IUPAC(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCC(C)(C)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H34ClF3N4O4/c1-16-21(36)32(10-8-24(2,3)22(37)33-11-9-25(6-7-25)20(35)15-33)12-13-34(16)23(38)31-17-4-5-18(19(27)14-17)26(28,29)30/h4-5,14,16,20,35H,6-13,15H2,1-3H3,(H,31,38)/t16-,20+/m0/s1
InChIKeyIVPJXZZIMUKBRE-OXJNMPFZSA-N
MW559.03 g/mol
LogP4.21
Rot. Bonds5

About (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 58232158) has the molecular formula C26H34ClF3N4O4 and a molecular weight of 559.03 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID58232158
Molecular FormulaC26H34ClF3N4O4
Molecular Weight559.03 g/mol
Exact Mass558.22
IUPAC Name(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCC(C)(C)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H34ClF3N4O4/c1-16-21(36)32(10-8-24(2,3)22(37)33-11-9-25(6-7-25)20(35)15-33)12-13-34(16)23(38)31-17-4-5-18(19(27)14-17)26(28,29)30/h4-5,14,16,20,35H,6-13,15H2,1-3H3,(H,31,38)/t16-,20+/m0/s1
InChIKeyIVPJXZZIMUKBRE-OXJNMPFZSA-N
XLogP4.21
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 58232158) is (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@H]1C(=O)N(CCC(C)(C)C(=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-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is IVPJXZZIMUKBRE-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H34ClF3N4O4/c1-16-21(36)32(10-8-24(2,3)22(37)33-11-9-25(6-7-25)20(35)15-33)12-13-34(16)23(38)31-17-4-5-18(19(27)14-17)26(28,29)30/h4-5,14,16,20,35H,6-13,15H2,1-3H3,(H,31,38)/t16-,20+/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 559.03 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3,3-dimethyl-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 58232158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).