benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate

C32H40F3N3O4 — CID 58376484

IUPACbenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C32H40F3N3O4/c1-21(2)38(24-13-9-6-10-14-24)28(39)25-18-27-23(17-26(25)32(33,34)35)19-31(3,4)29(40)37(27)16-15-36-30(41)42-20-22-11-7-5-8-12-22/h5,7-8,11-12,17-18,21,24H,6,9-10,13-16,19-20H2,1-4H3,(H,36,41)
InChIKeyRVRWCXLTSUSQCU-UHFFFAOYSA-N
MW587.68 g/mol
LogP6.73
Rot. Bonds8

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

benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate (PubChem CID 58376484) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate
PubChem CID58376484
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC Namebenzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate
SMILESCC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C32H40F3N3O4/c1-21(2)38(24-13-9-6-10-14-24)28(39)25-18-27-23(17-26(25)32(33,34)35)19-31(3,4)29(40)37(27)16-15-36-30(41)42-20-22-11-7-5-8-12-22/h5,7-8,11-12,17-18,21,24H,6,9-10,13-16,19-20H2,1-4H3,(H,36,41)
InChIKeyRVRWCXLTSUSQCU-UHFFFAOYSA-N
XLogP6.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate (CID 58376484) is benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate is CC(C)N(C(=O)c1cc2c(cc1C(F)(F)F)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate?
The InChIKey is RVRWCXLTSUSQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-21(2)38(24-13-9-6-10-14-24)28(39)25-18-27-23(17-26(25)32(33,34)35)19-31(3,4)29(40)37(27)16-15-36-30(41)42-20-22-11-7-5-8-12-22/h5,7-8,11-12,17-18,21,24H,6,9-10,13-16,19-20H2,1-4H3,(H,36,41).
What are the key properties of benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate?
benzyl N-[2-[7-[cyclohexyl(propan-2-yl)carbamoyl]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate has a molecular weight of 587.68 g/mol, XLogP of 6.73, 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]-3,3-dimethyl-2-oxo-6-(trifluoromethyl)-4H-quinolin-1-yl]ethyl]carbamate is sourced from PubChem (CID 58376484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).