N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C20H21Cl2FN2O2 — CID 8927833

IUPACN-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O2/c1-11(2)18(25-19(26)15-6-4-5-7-17(15)23)20(27)24-12(3)14-9-8-13(21)10-16(14)22/h4-12,18H,1-3H3,(H,24,27)(H,25,26)/t12-,18-/m0/s1
InChIKeyXFDHDIDSQODKBB-SGTLLEGYSA-N
MW411.30 g/mol
LogP4.76
Rot. Bonds6

About N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 8927833) has the molecular formula C20H21Cl2FN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID8927833
Molecular FormulaC20H21Cl2FN2O2
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC NameN-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2FN2O2/c1-11(2)18(25-19(26)15-6-4-5-7-17(15)23)20(27)24-12(3)14-9-8-13(21)10-16(14)22/h4-12,18H,1-3H3,(H,24,27)(H,25,26)/t12-,18-/m0/s1
InChIKeyXFDHDIDSQODKBB-SGTLLEGYSA-N
XLogP4.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[1-(2,4-dichlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331452
N-[1-[1-(2,4-difluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51150373
N-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-2-fluorobenzamide
CID 9441430
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056
(2,5-dichlorophenyl) (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 8927547
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2,4-difluorobenzamide
CID 7986626
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenoxy)propanamide
CID 7501082
N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55942577
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926372
(2S)-2-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 2118112
2-chloro-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9210229
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 8927833) is N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is XFDHDIDSQODKBB-SGTLLEGYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O2/c1-11(2)18(25-19(26)15-6-4-5-7-17(15)23)20(27)24-12(3)14-9-8-13(21)10-16(14)22/h4-12,18H,1-3H3,(H,24,27)(H,25,26)/t12-,18-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 411.30 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 8927833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).