(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one

C28H32F3N5O3 — CID 122600501

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(CC(F)(F)F)CC4)C3)cc2c1
InChIInChI=1S/C28H32F3N5O3/c1-39-23-7-8-24-21(13-23)14-25(32-24)27(38)35-17-22(16-33-9-11-34(12-10-33)19-28(29,30)31)36(26(37)18-35)15-20-5-3-2-4-6-20/h2-8,13-14,22,32H,9-12,15-19H2,1H3/t22-/m0/s1
InChIKeyPYQPZYKZXRMPMZ-QFIPXVFZSA-N
MW543.59 g/mol
LogP3.21
Rot. Bonds7

About (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one (PubChem CID 122600501) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one
PubChem CID122600501
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(CC(F)(F)F)CC4)C3)cc2c1
InChIInChI=1S/C28H32F3N5O3/c1-39-23-7-8-24-21(13-23)14-25(32-24)27(38)35-17-22(16-33-9-11-34(12-10-33)19-28(29,30)31)36(26(37)18-35)15-20-5-3-2-4-6-20/h2-8,13-14,22,32H,9-12,15-19H2,1H3/t22-/m0/s1
InChIKeyPYQPZYKZXRMPMZ-QFIPXVFZSA-N
XLogP3.21
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one (CID 122600501) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCN(CC(F)(F)F)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one?
The InChIKey is PYQPZYKZXRMPMZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-39-23-7-8-24-21(13-23)14-25(32-24)27(38)35-17-22(16-33-9-11-34(12-10-33)19-28(29,30)31)36(26(37)18-35)15-20-5-3-2-4-6-20/h2-8,13-14,22,32H,9-12,15-19H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one has a molecular weight of 543.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]piperazin-2-one is sourced from PubChem (CID 122600501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).