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

C28H31F3N4O3 — CID 122600452

IUPAC(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(F)(F)F)CC4)C3)cc2c1
InChIInChI=1S/C28H31F3N4O3/c1-38-23-7-8-24-20(13-23)14-25(32-24)27(37)34-17-22(16-33-11-9-21(10-12-33)28(29,30)31)35(26(36)18-34)15-19-5-3-2-4-6-19/h2-8,13-14,21-22,32H,9-12,15-18H2,1H3/t22-/m0/s1
InChIKeyWMGRLZYGSCVZNX-QFIPXVFZSA-N
MW528.58 g/mol
LogP4.30
Rot. Bonds6

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

(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one (PubChem CID 122600452) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one
PubChem CID122600452
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(F)(F)F)CC4)C3)cc2c1
InChIInChI=1S/C28H31F3N4O3/c1-38-23-7-8-24-20(13-23)14-25(32-24)27(37)34-17-22(16-33-11-9-21(10-12-33)28(29,30)31)35(26(36)18-34)15-19-5-3-2-4-6-19/h2-8,13-14,21-22,32H,9-12,15-18H2,1H3/t22-/m0/s1
InChIKeyWMGRLZYGSCVZNX-QFIPXVFZSA-N
XLogP4.30
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one (CID 122600452) is (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(C(F)(F)F)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one?
The InChIKey is WMGRLZYGSCVZNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-38-23-7-8-24-20(13-23)14-25(32-24)27(37)34-17-22(16-33-11-9-21(10-12-33)28(29,30)31)35(26(36)18-34)15-19-5-3-2-4-6-19/h2-8,13-14,21-22,32H,9-12,15-18H2,1H3/t22-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one?
(6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one has a molecular weight of 528.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-(5-methoxy-1H-indole-2-carbonyl)-6-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperazin-2-one is sourced from PubChem (CID 122600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).