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

C27H30F2N4O3 — CID 122600445

IUPAC(6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(F)(F)CC4)C3)cc2c1
InChIInChI=1S/C27H30F2N4O3/c1-36-22-7-8-23-20(13-22)14-24(30-23)26(35)32-17-21(16-31-11-9-27(28,29)10-12-31)33(25(34)18-32)15-19-5-3-2-4-6-19/h2-8,13-14,21,30H,9-12,15-18H2,1H3/t21-/m0/s1
InChIKeyBOOFJZQQUDDVQI-NRFANRHFSA-N
MW496.56 g/mol
LogP3.76
Rot. Bonds6

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

(6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600445) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600445
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(F)(F)CC4)C3)cc2c1
InChIInChI=1S/C27H30F2N4O3/c1-36-22-7-8-23-20(13-22)14-24(30-23)26(35)32-17-21(16-31-11-9-27(28,29)10-12-31)33(25(34)18-32)15-19-5-3-2-4-6-19/h2-8,13-14,21,30H,9-12,15-18H2,1H3/t21-/m0/s1
InChIKeyBOOFJZQQUDDVQI-NRFANRHFSA-N
XLogP3.76
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600445) is (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](CN4CCC(F)(F)CC4)C3)cc2c1.
What is the InChIKey of (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is BOOFJZQQUDDVQI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-36-22-7-8-23-20(13-22)14-24(30-23)26(35)32-17-21(16-31-11-9-27(28,29)10-12-31)33(25(34)18-32)15-19-5-3-2-4-6-19/h2-8,13-14,21,30H,9-12,15-18H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 496.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).