N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide

C30H35ClF3N3O4 — CID 168996501

IUPACN-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide
SMILESCCCc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc(C(F)(F)F)c1N(C(C)=O)C1CC(O)C1
InChIInChI=1S/C30H35ClF3N3O4/c1-3-4-19-13-23(17-25(30(32,33)34)27(19)37(18(2)38)21-15-22(39)16-21)41-12-11-36-9-7-29(8-10-36)24-14-20(31)5-6-26(24)35-28(29)40/h5-6,13-14,17,21-22,39H,3-4,7-12,15-16H2,1-2H3,(H,35,40)
InChIKeyNAAOSNBSJDIXAZ-UHFFFAOYSA-N
MW594.07 g/mol
LogP5.55
Rot. Bonds8

About N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide

N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide (PubChem CID 168996501) has the molecular formula C30H35ClF3N3O4 and a molecular weight of 594.07 g/mol. Its IUPAC name is N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide
PubChem CID168996501
Molecular FormulaC30H35ClF3N3O4
Molecular Weight594.07 g/mol
Exact Mass593.23
IUPAC NameN-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide
SMILESCCCc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc(C(F)(F)F)c1N(C(C)=O)C1CC(O)C1
InChIInChI=1S/C30H35ClF3N3O4/c1-3-4-19-13-23(17-25(30(32,33)34)27(19)37(18(2)38)21-15-22(39)16-21)41-12-11-36-9-7-29(8-10-36)24-14-20(31)5-6-26(24)35-28(29)40/h5-6,13-14,17,21-22,39H,3-4,7-12,15-16H2,1-2H3,(H,35,40)
InChIKeyNAAOSNBSJDIXAZ-UHFFFAOYSA-N
XLogP5.55
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide (CID 168996501) is N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide is CCCc1cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(Cl)cc23)cc(C(F)(F)F)c1N(C(C)=O)C1CC(O)C1.
What is the InChIKey of N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is NAAOSNBSJDIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N3O4/c1-3-4-19-13-23(17-25(30(32,33)34)27(19)37(18(2)38)21-15-22(39)16-21)41-12-11-36-9-7-29(8-10-36)24-14-20(31)5-6-26(24)35-28(29)40/h5-6,13-14,17,21-22,39H,3-4,7-12,15-16H2,1-2H3,(H,35,40).
What are the key properties of N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide?
N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 594.07 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-chloro-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-propyl-6-(trifluoromethyl)phenyl]-N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 168996501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).