(3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C34H33ClF3N3O4 — CID 90667272

IUPAC(3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCc1ccc(F)cc1[C@@H]1NC(=O)C[C@H](c2ccccc2OC(C)(C)C(=O)N2CCC(F)(F)CC2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C34H33ClF3N3O4/c1-19-8-10-21(36)17-23(19)29-34(24-11-9-20(35)16-26(24)39-30(34)43)25(18-28(42)40-29)22-6-4-5-7-27(22)45-32(2,3)31(44)41-14-12-33(37,38)13-15-41/h4-11,16-17,25,29H,12-15,18H2,1-3H3,(H,39,43)(H,40,42)/t25-,29+,34-/m1/s1
InChIKeyAQHATUXFLMVGNX-CDKXIZBOSA-N
MW640.10 g/mol
LogP6.44
Rot. Bonds5

About (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 90667272) has the molecular formula C34H33ClF3N3O4 and a molecular weight of 640.10 g/mol. Its IUPAC name is (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID90667272
Molecular FormulaC34H33ClF3N3O4
Molecular Weight640.10 g/mol
Exact Mass639.21
IUPAC Name(3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESCc1ccc(F)cc1[C@@H]1NC(=O)C[C@H](c2ccccc2OC(C)(C)C(=O)N2CCC(F)(F)CC2)[C@@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C34H33ClF3N3O4/c1-19-8-10-21(36)17-23(19)29-34(24-11-9-20(35)16-26(24)39-30(34)43)25(18-28(42)40-29)22-6-4-5-7-27(22)45-32(2,3)31(44)41-14-12-33(37,38)13-15-41/h4-11,16-17,25,29H,12-15,18H2,1-3H3,(H,39,43)(H,40,42)/t25-,29+,34-/m1/s1
InChIKeyAQHATUXFLMVGNX-CDKXIZBOSA-N
XLogP6.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 90667272) is (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is Cc1ccc(F)cc1[C@@H]1NC(=O)C[C@H](c2ccccc2OC(C)(C)C(=O)N2CCC(F)(F)CC2)[C@@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is AQHATUXFLMVGNX-CDKXIZBOSA-N. The full InChI is InChI=1S/C34H33ClF3N3O4/c1-19-8-10-21(36)17-23(19)29-34(24-11-9-20(35)16-26(24)39-30(34)43)25(18-28(42)40-29)22-6-4-5-7-27(22)45-32(2,3)31(44)41-14-12-33(37,38)13-15-41/h4-11,16-17,25,29H,12-15,18H2,1-3H3,(H,39,43)(H,40,42)/t25-,29+,34-/m1/s1.
What are the key properties of (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 640.10 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R,6'S)-6-chloro-4'-[2-[1-(4,4-difluoropiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]oxyphenyl]-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 90667272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).