2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C23H26ClF3N2O2S — CID 158532446

IUPAC2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1cnc(C2CC(C(=O)CC(C)C)(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CCl)C2)s1
InChIInChI=1S/C23H26ClF3N2O2S/c1-14(2)8-19(30)22(9-17(10-22)21-28-12-15(3)32-21)29(20(31)11-24)13-16-4-6-18(7-5-16)23(25,26)27/h4-7,12,14,17H,8-11,13H2,1-3H3
InChIKeyJIPFCZSCBDYZIF-UHFFFAOYSA-N
MW486.99 g/mol
LogP5.97
Rot. Bonds8

About 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 158532446) has the molecular formula C23H26ClF3N2O2S and a molecular weight of 486.99 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID158532446
Molecular FormulaC23H26ClF3N2O2S
Molecular Weight486.99 g/mol
Exact Mass486.14
IUPAC Name2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1cnc(C2CC(C(=O)CC(C)C)(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CCl)C2)s1
InChIInChI=1S/C23H26ClF3N2O2S/c1-14(2)8-19(30)22(9-17(10-22)21-28-12-15(3)32-21)29(20(31)11-24)13-16-4-6-18(7-5-16)23(25,26)27/h4-7,12,14,17H,8-11,13H2,1-3H3
InChIKeyJIPFCZSCBDYZIF-UHFFFAOYSA-N
XLogP5.97
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.99
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloroacetyl chloride;ethyl 1-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate;ethyl 1-[[4-(trifluoromethyl)phenyl]methylamino]cyclopropane-1-carboxylate
CID 161214776
ethyl 1-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 146435290
N-methyl-3-(propan-2-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 61259107
3-[[2-[formyl(propan-2-yl)amino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylic acid
CID 146435113
methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate
CID 150360248
3-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873187
N,4-dimethyl-2-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24515264
2-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N-(2,2,6,6-tetramethyloxan-4-yl)acetamide
CID 167755961
tert-butyl 3-[(2-chloroacetyl)-[[4-(difluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
CID 146465156
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
4-(5-chlorothiophen-2-yl)-N-methyl-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55347528
N-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanamide
CID 50970573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 158532446) is 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is Cc1cnc(C2CC(C(=O)CC(C)C)(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CCl)C2)s1.
What is the InChIKey of 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is JIPFCZSCBDYZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O2S/c1-14(2)8-19(30)22(9-17(10-22)21-28-12-15(3)32-21)29(20(31)11-24)13-16-4-6-18(7-5-16)23(25,26)27/h4-7,12,14,17H,8-11,13H2,1-3H3.
What are the key properties of 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 486.99 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-methylbutanoyl)-3-(5-methyl-1,3-thiazol-2-yl)cyclobutyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 158532446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).