tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate

C28H34F3N3O4 — CID 123860596

IUPACtert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)CNC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C28H34F3N3O4/c1-18-8-5-6-11-22(18)24(25(36)33-20-12-14-28(30,31)15-13-20)34(21-10-7-9-19(29)16-21)23(35)17-32-26(37)38-27(2,3)4/h5-11,16,20,24H,12-15,17H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyDRIUDOHXFJTUST-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate

tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate (PubChem CID 123860596) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
PubChem CID123860596
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Nametert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
SMILESCc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)CNC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C28H34F3N3O4/c1-18-8-5-6-11-22(18)24(25(36)33-20-12-14-28(30,31)15-13-20)34(21-10-7-9-19(29)16-21)23(35)17-32-26(37)38-27(2,3)4/h5-11,16,20,24H,12-15,17H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyDRIUDOHXFJTUST-UHFFFAOYSA-N
XLogP5.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-1-oxopropan-2-yl]carbamate
CID 163746579
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-(1,2,4-triazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 123763803
methyl N-[2-(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664419
N-cyclohexyl-2-(3-fluoro-N-(2-pyrrolidin-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 71457355
2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cycloheptyl-2-(2-methylphenyl)acetamide
CID 147804491
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
methyl N-[2-(N-[1-(2,6-dichlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate
CID 71664436
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide
CID 162592362
2-(3-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-methylphenyl)-N-piperidin-4-ylacetamide
CID 71461016
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019108
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015343

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate (CID 123860596) is tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate is Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(C(=O)CNC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
The InChIKey is DRIUDOHXFJTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4/c1-18-8-5-6-11-22(18)24(25(36)33-20-12-14-28(30,31)15-13-20)34(21-10-7-9-19(29)16-21)23(35)17-32-26(37)38-27(2,3)4/h5-11,16,20,24H,12-15,17H2,1-4H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate?
tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate has a molecular weight of 533.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-3-fluoroanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 123860596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).