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

C24H29ClF4N4O4 — CID 51049999

IUPAC(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCC(F)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H29ClF4N4O4/c1-14-20(35)31(8-4-18(26)21(36)32-9-7-23(5-6-23)19(34)13-32)10-11-33(14)22(37)30-15-2-3-16(17(25)12-15)24(27,28)29/h2-3,12,14,18-19,34H,4-11,13H2,1H3,(H,30,37)/t14-,18?,19+/m0/s1
InChIKeyFKIGNBBEFZCBHS-WGLYWHLYSA-N
MW548.97 g/mol
LogP3.53
Rot. Bonds5

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

(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 51049999) has the molecular formula C24H29ClF4N4O4 and a molecular weight of 548.97 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID51049999
Molecular FormulaC24H29ClF4N4O4
Molecular Weight548.97 g/mol
Exact Mass548.18
IUPAC Name(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCC(F)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C24H29ClF4N4O4/c1-14-20(35)31(8-4-18(26)21(36)32-9-7-23(5-6-23)19(34)13-32)10-11-33(14)22(37)30-15-2-3-16(17(25)12-15)24(27,28)29/h2-3,12,14,18-19,34H,4-11,13H2,1H3,(H,30,37)/t14-,18?,19+/m0/s1
InChIKeyFKIGNBBEFZCBHS-WGLYWHLYSA-N
XLogP3.53
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 51049999) is (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@H]1C(=O)N(CCC(F)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-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is FKIGNBBEFZCBHS-WGLYWHLYSA-N. The full InChI is InChI=1S/C24H29ClF4N4O4/c1-14-20(35)31(8-4-18(26)21(36)32-9-7-23(5-6-23)19(34)13-32)10-11-33(14)22(37)30-15-2-3-16(17(25)12-15)24(27,28)29/h2-3,12,14,18-19,34H,4-11,13H2,1H3,(H,30,37)/t14-,18?,19+/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 548.97 g/mol, XLogP of 3.53, 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-[3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 51049999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).