(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

C28H30F4N4O4 — CID 122600493

IUPAC(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCC(F)(F)C4)C3)cc2c1
InChIInChI=1S/C28H30F4N4O4/c1-39-21-6-7-23-19(11-21)12-24(33-23)26(38)35-15-20(14-34-9-3-8-28(31,32)17-34)36(25(37)16-35)13-18-4-2-5-22(10-18)40-27(29)30/h2,4-7,10-12,20,27,33H,3,8-9,13-17H2,1H3/t20-/m0/s1
InChIKeySHSVADACPZJBNX-FQEVSTJZSA-N
MW562.56 g/mol
LogP4.36
Rot. Bonds8

About (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one

(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (PubChem CID 122600493) has the molecular formula C28H30F4N4O4 and a molecular weight of 562.56 g/mol. Its IUPAC name is (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
PubChem CID122600493
Molecular FormulaC28H30F4N4O4
Molecular Weight562.56 g/mol
Exact Mass562.22
IUPAC Name(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
SMILESCOc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCC(F)(F)C4)C3)cc2c1
InChIInChI=1S/C28H30F4N4O4/c1-39-21-6-7-23-19(11-21)12-24(33-23)26(38)35-15-20(14-34-9-3-8-28(31,32)17-34)36(25(37)16-35)13-18-4-2-5-22(10-18)40-27(29)30/h2,4-7,10-12,20,27,33H,3,8-9,13-17H2,1H3/t20-/m0/s1
InChIKeySHSVADACPZJBNX-FQEVSTJZSA-N
XLogP4.36
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The IUPAC name of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one (CID 122600493) is (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one.
What is the SMILES notation for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The canonical SMILES for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCC(F)(F)C4)C3)cc2c1.
What is the InChIKey of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
The InChIKey is SHSVADACPZJBNX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30F4N4O4/c1-39-21-6-7-23-19(11-21)12-24(33-23)26(38)35-15-20(14-34-9-3-8-28(31,32)17-34)36(25(37)16-35)13-18-4-2-5-22(10-18)40-27(29)30/h2,4-7,10-12,20,27,33H,3,8-9,13-17H2,1H3/t20-/m0/s1.
What are the key properties of (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one?
(6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one has a molecular weight of 562.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[[3-(difluoromethoxy)phenyl]methyl]-6-[(3,3-difluoropiperidin-1-yl)methyl]-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one is sourced from PubChem (CID 122600493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).