3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

C24H24Cl3F3N2O3 — CID 175162156

IUPAC3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCCC(=O)N(c1cc(Cl)cc(Cl)c1)C(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1cccc(Cl)c1
InChIInChI=1S/C24H24Cl3F3N2O3/c1-4-21(34)32(18-10-16(26)9-17(27)11-18)19(14-6-5-7-15(25)8-14)12-20(33)31-22(13(2)3)23(35)24(28,29)30/h5-11,13,19,22H,4,12H2,1-3H3,(H,31,33)/t19?,22-/m0/s1
InChIKeyULXRCZHVSCWJBG-BPARTEKVSA-N
MW551.82 g/mol
LogP6.79
Rot. Bonds9

About 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide

3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (PubChem CID 175162156) has the molecular formula C24H24Cl3F3N2O3 and a molecular weight of 551.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
PubChem CID175162156
Molecular FormulaC24H24Cl3F3N2O3
Molecular Weight551.82 g/mol
Exact Mass550.08
IUPAC Name3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
SMILESCCC(=O)N(c1cc(Cl)cc(Cl)c1)C(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1cccc(Cl)c1
InChIInChI=1S/C24H24Cl3F3N2O3/c1-4-21(34)32(18-10-16(26)9-17(27)11-18)19(14-6-5-7-15(25)8-14)12-20(33)31-22(13(2)3)23(35)24(28,29)30/h5-11,13,19,22H,4,12H2,1-3H3,(H,31,33)/t19?,22-/m0/s1
InChIKeyULXRCZHVSCWJBG-BPARTEKVSA-N
XLogP6.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-[[3-(3-chlorophenyl)-3-phenylpropanoyl]amino]-3-phenyl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]butanamide
CID 146506569
3-(3-chlorophenyl)-3-phenyl-N-[(2S,5S)-7,7,7-trifluoro-3,6-dioxo-1-phenyl-5-propan-2-ylheptan-2-yl]propanamide
CID 148575511
4-[[2-[[3-(3,5-dichlorophenyl)-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 122689454
(4S)-4-[[3-(3-chloro-N-propanoylanilino)-2-oxo-3-phenylpropyl]amino]-2,2-difluoro-5-methyl-N-(2-morpholin-4-ylethyl)-3-oxohexanamide
CID 175174200
4-(3-chlorophenyl)-5-methylhexan-3-one
CID 83924568
2-[1-(3-chlorophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265740
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide
CID 137365879
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
2-[1-(3-chlorophenyl)propyl-(2-methylpropyl)amino]acetic acid
CID 65064776
2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylbutanamide
CID 81371976
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The IUPAC name of 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide (CID 175162156) is 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The canonical SMILES for 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is CCC(=O)N(c1cc(Cl)cc(Cl)c1)C(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
The InChIKey is ULXRCZHVSCWJBG-BPARTEKVSA-N. The full InChI is InChI=1S/C24H24Cl3F3N2O3/c1-4-21(34)32(18-10-16(26)9-17(27)11-18)19(14-6-5-7-15(25)8-14)12-20(33)31-22(13(2)3)23(35)24(28,29)30/h5-11,13,19,22H,4,12H2,1-3H3,(H,31,33)/t19?,22-/m0/s1.
What are the key properties of 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide?
3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide has a molecular weight of 551.82 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-(3,5-dichloro-N-propanoylanilino)-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide is sourced from PubChem (CID 175162156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).