[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C21H21ClF2N2O5 — CID 3449153

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21ClF2N2O5/c1-12(2)18(26-19(28)15-5-3-4-6-16(15)22)20(29)30-11-17(27)25-13-7-9-14(10-8-13)31-21(23)24/h3-10,12,18,21H,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyLRBCKPFDORYQPN-UHFFFAOYSA-N
MW454.86 g/mol
LogP3.88
Rot. Bonds9

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 3449153) has the molecular formula C21H21ClF2N2O5 and a molecular weight of 454.86 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID3449153
Molecular FormulaC21H21ClF2N2O5
Molecular Weight454.86 g/mol
Exact Mass454.11
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21ClF2N2O5/c1-12(2)18(26-19(28)15-5-3-4-6-16(15)22)20(29)30-11-17(27)25-13-7-9-14(10-8-13)31-21(23)24/h3-10,12,18,21H,11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyLRBCKPFDORYQPN-UHFFFAOYSA-N
XLogP3.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566168
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925743
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 154773903
2-chloro-N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]benzamide
CID 9405069
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 42901361
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 4015571
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531932
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566767
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 3449153) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is LRBCKPFDORYQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O5/c1-12(2)18(26-19(28)15-5-3-4-6-16(15)22)20(29)30-11-17(27)25-13-7-9-14(10-8-13)31-21(23)24/h3-10,12,18,21H,11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 454.86 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 3449153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).