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

C31H35F3N4O2 — CID 72736734

IUPAC1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)CN1CCCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C31H35F3N4O2/c1-29(2,3)19-37-18-8-17-30(20-37)21-38(26-11-6-4-9-24(26)30)27-12-7-5-10-25(27)36-28(39)35-22-13-15-23(16-14-22)40-31(32,33)34/h4-7,9-16H,8,17-21H2,1-3H3,(H2,35,36,39)
InChIKeyMKZHQZOOENCXQI-UHFFFAOYSA-N
MW552.64 g/mol
LogP7.76
Rot. Bonds5

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

1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 72736734) has the molecular formula C31H35F3N4O2 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID72736734
Molecular FormulaC31H35F3N4O2
Molecular Weight552.64 g/mol
Exact Mass552.27
IUPAC Name1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)(C)CN1CCCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIInChI=1S/C31H35F3N4O2/c1-29(2,3)19-37-18-8-17-30(20-37)21-38(26-11-6-4-9-24(26)30)27-12-7-5-10-25(27)36-28(39)35-22-13-15-23(16-14-22)40-31(32,33)34/h4-7,9-16H,8,17-21H2,1-3H3,(H2,35,36,39)
InChIKeyMKZHQZOOENCXQI-UHFFFAOYSA-N
XLogP7.76
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 72736734) is 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)(C)CN1CCCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12.
What is the InChIKey of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MKZHQZOOENCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O2/c1-29(2,3)19-37-18-8-17-30(20-37)21-38(26-11-6-4-9-24(26)30)27-12-7-5-10-25(27)36-28(39)35-22-13-15-23(16-14-22)40-31(32,33)34/h4-7,9-16H,8,17-21H2,1-3H3,(H2,35,36,39).
What are the key properties of 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 552.64 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1'-(2,2-dimethylpropyl)spiro[2H-indole-3,3'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 72736734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).