4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide

C31H30Cl3FN4O2 — CID 150205165

IUPAC4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(Oc2ccc(Cl)c(F)c2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C31H30Cl3FN4O2/c1-36-30(40)39-13-10-21(11-14-39)41-26-8-7-24(34)28(35)27(26)29-31(17-38-25-16-20(33)5-6-23(25)31)22(9-12-37-29)18-3-2-4-19(32)15-18/h2-8,15-17,21-22,29,37H,9-14H2,1H3,(H,36,40)/t22-,29-,31-/m0/s1
InChIKeyFQIDXROPIHIENE-ACXWPOHUSA-N
MW615.96 g/mol
LogP7.44
Rot. Bonds4

About 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide

4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide (PubChem CID 150205165) has the molecular formula C31H30Cl3FN4O2 and a molecular weight of 615.96 g/mol. Its IUPAC name is 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide
PubChem CID150205165
Molecular FormulaC31H30Cl3FN4O2
Molecular Weight615.96 g/mol
Exact Mass614.14
IUPAC Name4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(Oc2ccc(Cl)c(F)c2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1
InChIInChI=1S/C31H30Cl3FN4O2/c1-36-30(40)39-13-10-21(11-14-39)41-26-8-7-24(34)28(35)27(26)29-31(17-38-25-16-20(33)5-6-23(25)31)22(9-12-37-29)18-3-2-4-19(32)15-18/h2-8,15-17,21-22,29,37H,9-14H2,1H3,(H,36,40)/t22-,29-,31-/m0/s1
InChIKeyFQIDXROPIHIENE-ACXWPOHUSA-N
XLogP7.44
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.96
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide (CID 150205165) is 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(Oc2ccc(Cl)c(F)c2[C@@H]2NCC[C@@H](c3cccc(Cl)c3)[C@]23C=Nc2cc(Cl)ccc23)CC1.
What is the InChIKey of 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide?
The InChIKey is FQIDXROPIHIENE-ACXWPOHUSA-N. The full InChI is InChI=1S/C31H30Cl3FN4O2/c1-36-30(40)39-13-10-21(11-14-39)41-26-8-7-24(34)28(35)27(26)29-31(17-38-25-16-20(33)5-6-23(25)31)22(9-12-37-29)18-3-2-4-19(32)15-18/h2-8,15-17,21-22,29,37H,9-14H2,1H3,(H,36,40)/t22-,29-,31-/m0/s1.
What are the key properties of 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide?
4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide has a molecular weight of 615.96 g/mol, XLogP of 7.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)spiro[indole-3,3'-piperidine]-2'-yl]-3-fluorophenoxy]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 150205165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).