2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen

C29H30F3NO2S — CID 142825390

IUPAC2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
SMILESO=C1CC2(CCC2)CC2=C1C(c1ccsc1)C(C(=O)c1ccc(C(F)(F)F)cc1)=C(C1CCCC1)N2.[H][H]
InChIInChI=1S/C29H28F3NO2S.H2/c30-29(31,32)20-8-6-18(7-9-20)27(35)25-23(19-10-13-36-16-19)24-21(33-26(25)17-4-1-2-5-17)14-28(11-3-12-28)15-22(24)34;/h6-10,13,16-17,23,33H,1-5,11-12,14-15H2;1H
InChIKeyOYTFVUPRYFLYJC-UHFFFAOYSA-N
MW513.63 g/mol
LogP7.81
Rot. Bonds4

About 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen

2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen (PubChem CID 142825390) has the molecular formula C29H30F3NO2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen.

Molecular Properties

Compound Name2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
PubChem CID142825390
Molecular FormulaC29H30F3NO2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
SMILESO=C1CC2(CCC2)CC2=C1C(c1ccsc1)C(C(=O)c1ccc(C(F)(F)F)cc1)=C(C1CCCC1)N2.[H][H]
InChIInChI=1S/C29H28F3NO2S.H2/c30-29(31,32)20-8-6-18(7-9-20)27(35)25-23(19-10-13-36-16-19)24-21(33-26(25)17-4-1-2-5-17)14-28(11-3-12-28)15-22(24)34;/h6-10,13,16-17,23,33H,1-5,11-12,14-15H2;1H
InChIKeyOYTFVUPRYFLYJC-UHFFFAOYSA-N
XLogP7.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
The IUPAC name of 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen (CID 142825390) is 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen.
What is the SMILES notation for 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
The canonical SMILES for 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen is O=C1CC2(CCC2)CC2=C1C(c1ccsc1)C(C(=O)c1ccc(C(F)(F)F)cc1)=C(C1CCCC1)N2.[H][H].
What is the InChIKey of 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
The InChIKey is OYTFVUPRYFLYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO2S.H2/c30-29(31,32)20-8-6-18(7-9-20)27(35)25-23(19-10-13-36-16-19)24-21(33-26(25)17-4-1-2-5-17)14-28(11-3-12-28)15-22(24)34;/h6-10,13,16-17,23,33H,1-5,11-12,14-15H2;1H.
What are the key properties of 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen?
2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen has a molecular weight of 513.63 g/mol, XLogP of 7.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen is sourced from PubChem (CID 142825390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).