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

C31H37F2N5O3 — CID 58562726

IUPACbenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1
InChIInChI=1S/C31H37F2N5O3/c1-31(32,33)23-8-13-28-27(15-23)29(36-20-35-28)34-16-26(39)14-22-17-38(18-22)25-11-9-24(10-12-25)37(2)30(40)41-19-21-6-4-3-5-7-21/h3-8,13,15,20,22,24-25H,9-12,14,16-19H2,1-2H3,(H,34,35,36)
InChIKeyGOCHEKCPBKIGRY-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.62
Rot. Bonds10

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

benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate (PubChem CID 58562726) has the molecular formula C31H37F2N5O3 and a molecular weight of 565.67 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-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate
PubChem CID58562726
Molecular FormulaC31H37F2N5O3
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Namebenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1
InChIInChI=1S/C31H37F2N5O3/c1-31(32,33)23-8-13-28-27(15-23)29(36-20-35-28)34-16-26(39)14-22-17-38(18-22)25-11-9-24(10-12-25)37(2)30(40)41-19-21-6-4-3-5-7-21/h3-8,13,15,20,22,24-25H,9-12,14,16-19H2,1-2H3,(H,34,35,36)
InChIKeyGOCHEKCPBKIGRY-UHFFFAOYSA-N
XLogP5.62
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.62
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
N,2-dimethyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propanamide
CID 54771298
N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]butanamide
CID 54771300

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-methylcarbamate?
The IUPAC name of benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate (CID 58562726) is benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate.
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-methylcarbamate?
The canonical SMILES for benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate is CN(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-methylcarbamate?
The InChIKey is GOCHEKCPBKIGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N5O3/c1-31(32,33)23-8-13-28-27(15-23)29(36-20-35-28)34-16-26(39)14-22-17-38(18-22)25-11-9-24(10-12-25)37(2)30(40)41-19-21-6-4-3-5-7-21/h3-8,13,15,20,22,24-25H,9-12,14,16-19H2,1-2H3,(H,34,35,36).
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-methylcarbamate?
benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-methylcarbamate has a molecular weight of 565.67 g/mol, XLogP of 5.62, 10 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-methylcarbamate is sourced from PubChem (CID 58562726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).