2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide

C18H17ClF3N3O3S — CID 88648034

IUPAC2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
SMILESCCCC(Cl)C(=O)NC(C(=O)Nc1nccs1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N3O3S/c1-2-4-12(19)15(27)24-13(16(28)25-17-23-7-8-29-17)14(26)10-5-3-6-11(9-10)18(20,21)22/h3,5-9,12-13H,2,4H2,1H3,(H,24,27)(H,23,25,28)
InChIKeyVHRJRODABNPLRU-UHFFFAOYSA-N
MW447.87 g/mol
LogP3.88
Rot. Bonds8

About 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide

2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (PubChem CID 88648034) has the molecular formula C18H17ClF3N3O3S and a molecular weight of 447.87 g/mol. Its IUPAC name is 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
PubChem CID88648034
Molecular FormulaC18H17ClF3N3O3S
Molecular Weight447.87 g/mol
Exact Mass447.06
IUPAC Name2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide
SMILESCCCC(Cl)C(=O)NC(C(=O)Nc1nccs1)C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N3O3S/c1-2-4-12(19)15(27)24-13(16(28)25-17-23-7-8-29-17)14(26)10-5-3-6-11(9-10)18(20,21)22/h3,5-9,12-13H,2,4H2,1H3,(H,24,27)(H,23,25,28)
InChIKeyVHRJRODABNPLRU-UHFFFAOYSA-N
XLogP3.88
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2,2-dichloroacetyl)amino]-3-oxo-N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 88696270
2-(2-chloropropanoylamino)-3-oxo-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
CID 88648161
2-[(2-chloro-3-methoxypropanoyl)amino]-3-(4-chlorophenyl)-3-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 88631399
2-methyl-3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid;trifluoromethylbenzene
CID 88598154
(2S)-2-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 7302765
N-(1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2376546
2-phenyl-N-(1,3-thiazol-2-yl)butanamide
CID 2888884
N-(4-propan-2-yl-1,3-thiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 46674238
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
N-(2,6-diethylphenyl)-N'-(1,3-thiazol-2-yl)oxamide
CID 108511411
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]benzamide
CID 41113076
3-(2-ethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 977043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The IUPAC name of 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (CID 88648034) is 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.
What is the SMILES notation for 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The canonical SMILES for 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is CCCC(Cl)C(=O)NC(C(=O)Nc1nccs1)C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
The InChIKey is VHRJRODABNPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O3S/c1-2-4-12(19)15(27)24-13(16(28)25-17-23-7-8-29-17)14(26)10-5-3-6-11(9-10)18(20,21)22/h3,5-9,12-13H,2,4H2,1H3,(H,24,27)(H,23,25,28).
What are the key properties of 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide?
2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide has a molecular weight of 447.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1,3-dioxo-1-(1,3-thiazol-2-ylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]pentanamide is sourced from PubChem (CID 88648034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).