N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C26H33ClF3N3O4S — CID 132744683

IUPACN-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C26H33ClF3N3O4S/c1-18(2)16-31-25(35)19(3)32(17-20-9-5-6-12-23(20)27)24(34)13-8-14-33(38(4,36)37)22-11-7-10-21(15-22)26(28,29)30/h5-7,9-12,15,18-19H,8,13-14,16-17H2,1-4H3,(H,31,35)
InChIKeyJMVIUBBOOWGDEH-UHFFFAOYSA-N
MW576.08 g/mol
LogP5.09
Rot. Bonds12

About N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 132744683) has the molecular formula C26H33ClF3N3O4S and a molecular weight of 576.08 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID132744683
Molecular FormulaC26H33ClF3N3O4S
Molecular Weight576.08 g/mol
Exact Mass575.18
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C26H33ClF3N3O4S/c1-18(2)16-31-25(35)19(3)32(17-20-9-5-6-12-23(20)27)24(34)13-8-14-33(38(4,36)37)22-11-7-10-21(15-22)26(28,29)30/h5-7,9-12,15,18-19H,8,13-14,16-17H2,1-4H3,(H,31,35)
InChIKeyJMVIUBBOOWGDEH-UHFFFAOYSA-N
XLogP5.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 125071833
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100718354
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735628
N-[(2,4-dichlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 133173875
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125101474
N-[(2,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502543
N-[(2,4-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132690963
2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-ethylpropanamide
CID 132682899
(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100555131
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125071839
N-[(2-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132679187
N-[(2-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133194465

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 132744683) is N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CC(C)CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is JMVIUBBOOWGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O4S/c1-18(2)16-31-25(35)19(3)32(17-20-9-5-6-12-23(20)27)24(34)13-8-14-33(38(4,36)37)22-11-7-10-21(15-22)26(28,29)30/h5-7,9-12,15,18-19H,8,13-14,16-17H2,1-4H3,(H,31,35).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 576.08 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 132744683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).