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

C33H41F2N5O3 — CID 58562490

IUPACbenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate
SMILESCCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1
InChIInChI=1S/C33H41F2N5O3/c1-3-15-40(32(42)43-21-23-7-5-4-6-8-23)27-12-10-26(11-13-27)39-19-24(20-39)16-28(41)18-36-31-29-17-25(33(2,34)35)9-14-30(29)37-22-38-31/h4-9,14,17,22,24,26-27H,3,10-13,15-16,18-21H2,1-2H3,(H,36,37,38)
InChIKeySMPBCYSLLHIIMO-UHFFFAOYSA-N
MW593.72 g/mol
LogP6.40
Rot. Bonds12

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

benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate (PubChem CID 58562490) has the molecular formula C33H41F2N5O3 and a molecular weight of 593.72 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-propylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate
PubChem CID58562490
Molecular FormulaC33H41F2N5O3
Molecular Weight593.72 g/mol
Exact Mass593.32
IUPAC Namebenzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate
SMILESCCCN(C(=O)OCc1ccccc1)C1CCC(N2CC(CC(=O)CNc3ncnc4ccc(C(C)(F)F)cc34)C2)CC1
InChIInChI=1S/C33H41F2N5O3/c1-3-15-40(32(42)43-21-23-7-5-4-6-8-23)27-12-10-26(11-13-27)39-19-24(20-39)16-28(41)18-36-31-29-17-25(33(2,34)35)9-14-30(29)37-22-38-31/h4-9,14,17,22,24,26-27H,3,10-13,15-16,18-21H2,1-2H3,(H,36,37,38)
InChIKeySMPBCYSLLHIIMO-UHFFFAOYSA-N
XLogP6.40
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 56.40
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-propylcarbamate?
The IUPAC name of benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate (CID 58562490) is benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate.
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-propylcarbamate?
The canonical SMILES for benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate is CCCN(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-propylcarbamate?
The InChIKey is SMPBCYSLLHIIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N5O3/c1-3-15-40(32(42)43-21-23-7-5-4-6-8-23)27-12-10-26(11-13-27)39-19-24(20-39)16-28(41)18-36-31-29-17-25(33(2,34)35)9-14-30(29)37-22-38-31/h4-9,14,17,22,24,26-27H,3,10-13,15-16,18-21H2,1-2H3,(H,36,37,38).
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-propylcarbamate?
benzyl N-[4-[3-[3-[[6-(1,1-difluoroethyl)quinazolin-4-yl]amino]-2-oxopropyl]azetidin-1-yl]cyclohexyl]-N-propylcarbamate has a molecular weight of 593.72 g/mol, XLogP of 6.40, 12 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-propylcarbamate is sourced from PubChem (CID 58562490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).