benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate

C32H39F2N5O3 — CID 58562551

IUPACbenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1
InChIInChI=1S/C32H39F2N5O3/c1-3-39(31(41)42-20-22-7-5-4-6-8-22)26-12-10-25(11-13-26)38-18-23(19-38)15-27(40)17-35-30-28-16-24(32(2,33)34)9-14-29(28)36-21-37-30/h4-9,14,16,21,23,25-26H,3,10-13,15,17-20H2,1-2H3,(H,35,36,37)
InChIKeyFJANKHZTRCJJMT-UHFFFAOYSA-N
MW579.69 g/mol
LogP6.01
Rot. Bonds11

About benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate

benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate (PubChem CID 58562551) has the molecular formula C32H39F2N5O3 and a molecular weight of 579.69 g/mol. Its IUPAC name is benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate
PubChem CID58562551
Molecular FormulaC32H39F2N5O3
Molecular Weight579.69 g/mol
Exact Mass579.30
IUPAC Namebenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1
InChIInChI=1S/C32H39F2N5O3/c1-3-39(31(41)42-20-22-7-5-4-6-8-22)26-12-10-25(11-13-26)38-18-23(19-38)15-27(40)17-35-30-28-16-24(32(2,33)34)9-14-29(28)36-21-37-30/h4-9,14,16,21,23,25-26H,3,10-13,15,17-20H2,1-2H3,(H,35,36,37)
InChIKeyFJANKHZTRCJJMT-UHFFFAOYSA-N
XLogP6.01
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-hydroxy-4-phenylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 68003962
(3S)-1-[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one
CID 68769802
tert-butyl N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate
CID 54769307
N-[1-[4-(3,6-dihydro-2H-pyran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769747
N-[1-[4-(2,5-dihydrofuran-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769956
N-[1-[4-(oxan-2-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770172
N-[1-[4-(2-oxo-1,3-oxazolidin-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770173
N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770174
N-[1-[4-(oxan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54771065
benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate
CID 54771297
benzyl N-ethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate
CID 54771301
N-[1-[4-[2-(hydroxymethyl)phenyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 68004044

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate?
The IUPAC name of benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate (CID 58562551) is benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate.
What is the SMILES notation for benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate?
The canonical SMILES for benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate is CCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1.
What is the InChIKey of benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate?
The InChIKey is FJANKHZTRCJJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N5O3/c1-3-39(31(41)42-20-22-7-5-4-6-8-22)26-12-10-25(11-13-26)38-18-23(19-38)15-27(40)17-35-30-28-16-24(32(2,33)34)9-14-29(28)36-21-37-30/h4-9,14,16,21,23,25-26H,3,10-13,15,17-20H2,1-2H3,(H,35,36,37).
What are the key properties of benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate?
benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate has a molecular weight of 579.69 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-ethylcarbamate is sourced from PubChem (CID 58562551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).