(2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide

C24H34ClFN4O4 — CID 44612367

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCOC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](C)C1=O
InChIInChI=1S/C24H34ClFN4O4/c1-16-22(32)30(12-11-29(16)23(33)27-17-3-4-20(26)19(25)13-17)18(15-34-2)5-9-28-10-8-24(6-7-24)21(31)14-28/h3-4,13,16,18,21,31H,5-12,14-15H2,1-2H3,(H,27,33)/t16-,18-,21+/m0/s1
InChIKeyGNNGKKGPPCKMGI-DJPFJPOOSA-N
MW497.01 g/mol
LogP2.80
Rot. Bonds7

About (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide

(2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 44612367) has the molecular formula C24H34ClFN4O4 and a molecular weight of 497.01 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID44612367
Molecular FormulaC24H34ClFN4O4
Molecular Weight497.01 g/mol
Exact Mass496.23
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESCOC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](C)C1=O
InChIInChI=1S/C24H34ClFN4O4/c1-16-22(32)30(12-11-29(16)23(33)27-17-3-4-20(26)19(25)13-17)18(15-34-2)5-9-28-10-8-24(6-7-24)21(31)14-28/h3-4,13,16,18,21,31H,5-12,14-15H2,1-2H3,(H,27,33)/t16-,18-,21+/m0/s1
InChIKeyGNNGKKGPPCKMGI-DJPFJPOOSA-N
XLogP2.80
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-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-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 44612367) is (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide is COC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H](C)C1=O.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is GNNGKKGPPCKMGI-DJPFJPOOSA-N. The full InChI is InChI=1S/C24H34ClFN4O4/c1-16-22(32)30(12-11-29(16)23(33)27-17-3-4-20(26)19(25)13-17)18(15-34-2)5-9-28-10-8-24(6-7-24)21(31)14-28/h3-4,13,16,18,21,31H,5-12,14-15H2,1-2H3,(H,27,33)/t16-,18-,21+/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 497.01 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-4-[(2S)-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxybutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 44612367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).