benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate

C34H42F3N3O4 — CID 58376148

IUPACbenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H42F3N3O4/c1-23(2)40(26-13-7-4-8-14-26)30(41)27-20-29-25(19-28(27)34(35,36)37)21-33(15-9-10-16-33)31(42)39(29)18-17-38-32(43)44-22-24-11-5-3-6-12-24/h3,5-6,11-12,19-20,23,26H,4,7-10,13-18,21-22H2,1-2H3,(H,38,43)
InChIKeyVHJKVFCKUUBCSR-UHFFFAOYSA-N
MW613.72 g/mol
LogP7.26
Rot. Bonds8

About benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate

benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate (PubChem CID 58376148) has the molecular formula C34H42F3N3O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate
PubChem CID58376148
Molecular FormulaC34H42F3N3O4
Molecular Weight613.72 g/mol
Exact Mass613.31
IUPAC Namebenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C34H42F3N3O4/c1-23(2)40(26-13-7-4-8-14-26)30(41)27-20-29-25(19-28(27)34(35,36)37)21-33(15-9-10-16-33)31(42)39(29)18-17-38-32(43)44-22-24-11-5-3-6-12-24/h3,5-6,11-12,19-20,23,26H,4,7-10,13-18,21-22H2,1-2H3,(H,38,43)
InChIKeyVHJKVFCKUUBCSR-UHFFFAOYSA-N
XLogP7.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate 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 benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate (CID 58376148) is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC1(CCCC1)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate?
The InChIKey is VHJKVFCKUUBCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N3O4/c1-23(2)40(26-13-7-4-8-14-26)30(41)27-20-29-25(19-28(27)34(35,36)37)21-33(15-9-10-16-33)31(42)39(29)18-17-38-32(43)44-22-24-11-5-3-6-12-24/h3,5-6,11-12,19-20,23,26H,4,7-10,13-18,21-22H2,1-2H3,(H,38,43).
What are the key properties of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate?
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate has a molecular weight of 613.72 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-2-oxo-6-(trifluoromethyl)spiro[4H-quinoline-3,1'-cyclopentane]-1-yl]ethyl]carbamate is sourced from PubChem (CID 58376148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).