[3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate

C16H19ClF3N3O3 — CID 166030932

IUPAC[3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate
SMILESCN(CCCC(F)(F)F)C(=O)c1ccc(NOC(=O)N2CCC2)cc1Cl
InChIInChI=1S/C16H19ClF3N3O3/c1-22(7-2-6-16(18,19)20)14(24)12-5-4-11(10-13(12)17)21-26-15(25)23-8-3-9-23/h4-5,10,21H,2-3,6-9H2,1H3
InChIKeySRJFQSGYMVGSJE-UHFFFAOYSA-N
MW393.79 g/mol
LogP3.92
Rot. Bonds6

About [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate

[3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate (PubChem CID 166030932) has the molecular formula C16H19ClF3N3O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate.

Molecular Properties

Compound Name[3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate
PubChem CID166030932
Molecular FormulaC16H19ClF3N3O3
Molecular Weight393.79 g/mol
Exact Mass393.11
IUPAC Name[3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate
SMILESCN(CCCC(F)(F)F)C(=O)c1ccc(NOC(=O)N2CCC2)cc1Cl
InChIInChI=1S/C16H19ClF3N3O3/c1-22(7-2-6-16(18,19)20)14(24)12-5-4-11(10-13(12)17)21-26-15(25)23-8-3-9-23/h4-5,10,21H,2-3,6-9H2,1H3
InChIKeySRJFQSGYMVGSJE-UHFFFAOYSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-(4,4,4-trifluorobutyl)-4-[[1-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]azetidin-3-yl]amino]benzamide
CID 166030912
2,4-dichloro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 110753573
N-(3-bromopropyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 106441252
N-(5-bromopentyl)-2,4-dichloro-N-methylbenzamide
CID 107206177
2,4-dichloro-N-(2-chloroethyl)-N-methylbenzamide
CID 63391248
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
N-(2-aminoethyl)-2,4-dichloro-N-methylbenzamide
CID 62686423
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118766001
N-(2-aminoethyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 62686238
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-6-azaspiro[2.5]octan-2-yl]propylamino]benzamide
CID 134442256
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate?
The IUPAC name of [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate (CID 166030932) is [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate.
What is the SMILES notation for [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate?
The canonical SMILES for [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate is CN(CCCC(F)(F)F)C(=O)c1ccc(NOC(=O)N2CCC2)cc1Cl.
What is the InChIKey of [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate?
The InChIKey is SRJFQSGYMVGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3/c1-22(7-2-6-16(18,19)20)14(24)12-5-4-11(10-13(12)17)21-26-15(25)23-8-3-9-23/h4-5,10,21H,2-3,6-9H2,1H3.
What are the key properties of [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate?
[3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate has a molecular weight of 393.79 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[methyl(4,4,4-trifluorobutyl)carbamoyl]anilino] azetidine-1-carboxylate is sourced from PubChem (CID 166030932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).