4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide

C32H30BrCl2FN4O4 — CID 66641102

IUPAC4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(Oc2ccc(Br)c(F)c2[C@@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C32H30BrCl2FN4O4/c1-39(2)31(43)40-12-10-20(11-13-40)44-25-9-8-23(33)28(36)27(25)29-32(21-7-6-19(35)15-24(21)37-30(32)42)22(16-26(41)38-29)17-4-3-5-18(34)14-17/h3-9,14-15,20,22,29H,10-13,16H2,1-2H3,(H,37,42)(H,38,41)/t22-,29-,32-/m0/s1
InChIKeyWOSHXCLMAJJKHI-BEAMXHJBSA-N
MW704.42 g/mol
LogP6.65
Rot. Bonds4

About 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide

4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 66641102) has the molecular formula C32H30BrCl2FN4O4 and a molecular weight of 704.42 g/mol. Its IUPAC name is 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID66641102
Molecular FormulaC32H30BrCl2FN4O4
Molecular Weight704.42 g/mol
Exact Mass702.08
IUPAC Name4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(Oc2ccc(Br)c(F)c2[C@@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C32H30BrCl2FN4O4/c1-39(2)31(43)40-12-10-20(11-13-40)44-25-9-8-23(33)28(36)27(25)29-32(21-7-6-19(35)15-24(21)37-30(32)42)22(16-26(41)38-29)17-4-3-5-18(34)14-17/h3-9,14-15,20,22,29H,10-13,16H2,1-2H3,(H,37,42)(H,38,41)/t22-,29-,32-/m0/s1
InChIKeyWOSHXCLMAJJKHI-BEAMXHJBSA-N
XLogP6.65
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.42
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide (CID 66641102) is 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(Oc2ccc(Br)c(F)c2[C@@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is WOSHXCLMAJJKHI-BEAMXHJBSA-N. The full InChI is InChI=1S/C32H30BrCl2FN4O4/c1-39(2)31(43)40-12-10-20(11-13-40)44-25-9-8-23(33)28(36)27(25)29-32(21-7-6-19(35)15-24(21)37-30(32)42)22(16-26(41)38-29)17-4-3-5-18(34)14-17/h3-9,14-15,20,22,29H,10-13,16H2,1-2H3,(H,37,42)(H,38,41)/t22-,29-,32-/m0/s1.
What are the key properties of 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide?
4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 704.42 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 66641102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).