(3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide

C26H31F6N5O5 — CID 52913477

IUPAC(3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)[C@H](C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N5O5/c1-14-22(41)36(9-2-3-20(39)35-10-8-24(6-7-24)19(38)13-35)18(21(33)40)12-37(14)23(42)34-15-4-5-16(25(27,28)29)17(11-15)26(30,31)32/h4-5,11,14,18-19,38H,2-3,6-10,12-13H2,1H3,(H2,33,40)(H,34,42)/t14-,18-,19+/m0/s1
InChIKeyIHICHPFHJATAEZ-ZOCIIQOWSA-N
MW607.55 g/mol
LogP2.80
Rot. Bonds6

About (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide

(3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide (PubChem CID 52913477) has the molecular formula C26H31F6N5O5 and a molecular weight of 607.55 g/mol. Its IUPAC name is (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
PubChem CID52913477
Molecular FormulaC26H31F6N5O5
Molecular Weight607.55 g/mol
Exact Mass607.22
IUPAC Name(3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)[C@H](C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N5O5/c1-14-22(41)36(9-2-3-20(39)35-10-8-24(6-7-24)19(38)13-35)18(21(33)40)12-37(14)23(42)34-15-4-5-16(25(27,28)29)17(11-15)26(30,31)32/h4-5,11,14,18-19,38H,2-3,6-10,12-13H2,1H3,(H2,33,40)(H,34,42)/t14-,18-,19+/m0/s1
InChIKeyIHICHPFHJATAEZ-ZOCIIQOWSA-N
XLogP2.80
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The IUPAC name of (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide (CID 52913477) is (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The canonical SMILES for (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide is C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)[C@H](C(N)=O)CN1C(=O)Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
The InChIKey is IHICHPFHJATAEZ-ZOCIIQOWSA-N. The full InChI is InChI=1S/C26H31F6N5O5/c1-14-22(41)36(9-2-3-20(39)35-10-8-24(6-7-24)19(38)13-35)18(21(33)40)12-37(14)23(42)34-15-4-5-16(25(27,28)29)17(11-15)26(30,31)32/h4-5,11,14,18-19,38H,2-3,6-10,12-13H2,1H3,(H2,33,40)(H,34,42)/t14-,18-,19+/m0/s1.
What are the key properties of (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide?
(3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide has a molecular weight of 607.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-N-[3,4-bis(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide is sourced from PubChem (CID 52913477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).