(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

C26H32F6N4O5 — CID 52913367

IUPAC(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
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(C(F)(F)F)c1
InChIInChI=1S/C26H32F6N4O5/c1-15-22(40)36(17(14-37)3-5-21(39)34-9-8-24(6-7-24)20(38)13-34)11-10-35(15)23(41)33-16-2-4-18(25(27,28)29)19(12-16)26(30,31)32/h2,4,12,15,17,20,37-38H,3,5-11,13-14H2,1H3,(H,33,41)/t15-,17-,20+/m0/s1
InChIKeyCXPXIIYHLPJRER-RIFZZMRRSA-N
MW594.55 g/mol
LogP3.30
Rot. Bonds6

About (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

(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 (PubChem CID 52913367) has the molecular formula C26H32F6N4O5 and a molecular weight of 594.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID52913367
Molecular FormulaC26H32F6N4O5
Molecular Weight594.55 g/mol
Exact Mass594.23
IUPAC Name(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
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(C(F)(F)F)c1
InChIInChI=1S/C26H32F6N4O5/c1-15-22(40)36(17(14-37)3-5-21(39)34-9-8-24(6-7-24)20(38)13-34)11-10-35(15)23(41)33-16-2-4-18(25(27,28)29)19(12-16)26(30,31)32/h2,4,12,15,17,20,37-38H,3,5-11,13-14H2,1H3,(H,33,41)/t15-,17-,20+/m0/s1
InChIKeyCXPXIIYHLPJRER-RIFZZMRRSA-N
XLogP3.30
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is CXPXIIYHLPJRER-RIFZZMRRSA-N. The full InChI is InChI=1S/C26H32F6N4O5/c1-15-22(40)36(17(14-37)3-5-21(39)34-9-8-24(6-7-24)20(38)13-34)11-10-35(15)23(41)33-16-2-4-18(25(27,28)29)19(12-16)26(30,31)32/h2,4,12,15,17,20,37-38H,3,5-11,13-14H2,1H3,(H,33,41)/t15-,17-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 594.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 52913367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).