1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C33H31F3N4O2 — CID 11699791

IUPAC1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C33H31F3N4O2/c34-33(35,36)42-26-16-14-25(15-17-26)37-31(41)38-28-11-5-7-13-30(28)40-23-32(27-10-4-6-12-29(27)40)18-20-39(21-19-32)22-24-8-2-1-3-9-24/h1-17H,18-23H2,(H2,37,38,41)
InChIKeyPWQRCMJORPPEDM-UHFFFAOYSA-N
MW572.63 g/mol
LogP7.91
Rot. Bonds6

About 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11699791) has the molecular formula C33H31F3N4O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11699791
Molecular FormulaC33H31F3N4O2
Molecular Weight572.63 g/mol
Exact Mass572.24
IUPAC Name1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C33H31F3N4O2/c34-33(35,36)42-26-16-14-25(15-17-26)37-31(41)38-28-11-5-7-13-30(28)40-23-32(27-10-4-6-12-29(27)40)18-20-39(21-19-32)22-24-8-2-1-3-9-24/h1-17H,18-23H2,(H2,37,38,41)
InChIKeyPWQRCMJORPPEDM-UHFFFAOYSA-N
XLogP7.91
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11699791) is 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PWQRCMJORPPEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2/c34-33(35,36)42-26-16-14-25(15-17-26)37-31(41)38-28-11-5-7-13-30(28)40-23-32(27-10-4-6-12-29(27)40)18-20-39(21-19-32)22-24-8-2-1-3-9-24/h1-17H,18-23H2,(H2,37,38,41).
What are the key properties of 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 572.63 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1'-benzylspiro[2H-indole-3,4'-piperidine]-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11699791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).