SHSVADACPZJBNX-FQEVSTJZSA-N

Name: SHSVADACPZJBNX-FQEVSTJZSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₀F₄N₄O₄ — CID 122600493

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 SHSVADACPZJBNX-FQEVSTJZSA-N

SHSVADACPZJBNX-FQEVSTJZSA-N (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	SHSVADACPZJBNX-FQEVSTJZSA-N
PubChem CID	122600493
Molecular Formula	C₂₈H₃₀F₄N₄O₄
Molecular Weight	562.56 g/mol
Exact Mass	562.22
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
SMILES	COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCC(F)(F)C4)C3)cc2c1
InChI	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
InChIKey	SHSVADACPZJBNX-FQEVSTJZSA-N
XLogP	4.36
TPSA	78.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of SHSVADACPZJBNX-FQEVSTJZSA-N?

The IUPAC name of SHSVADACPZJBNX-FQEVSTJZSA-N (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 SHSVADACPZJBNX-FQEVSTJZSA-N?

The canonical SMILES for SHSVADACPZJBNX-FQEVSTJZSA-N 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 SHSVADACPZJBNX-FQEVSTJZSA-N?

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 SHSVADACPZJBNX-FQEVSTJZSA-N?

SHSVADACPZJBNX-FQEVSTJZSA-N 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 SHSVADACPZJBNX-FQEVSTJZSA-N is sourced from PubChem (CID 122600493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 122600493 — identifiers, structure, computed properties (public domain)

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