2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide

C19H19ClF3N3O2 — CID 3891258

IUPAC2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCc1ccc(NC(=O)N(CCNC(=O)CCl)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-13-5-7-15(8-6-13)25-18(28)26(10-9-24-17(27)12-20)16-4-2-3-14(11-16)19(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyKDNRQPACNORDAC-UHFFFAOYSA-N
MW413.83 g/mol
LogP4.41
Rot. Bonds6

About 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide

2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide (PubChem CID 3891258) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
PubChem CID3891258
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCc1ccc(NC(=O)N(CCNC(=O)CCl)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H19ClF3N3O2/c1-13-5-7-15(8-6-13)25-18(28)26(10-9-24-17(27)12-20)16-4-2-3-14(11-16)19(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyKDNRQPACNORDAC-UHFFFAOYSA-N
XLogP4.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]cyclohexanecarboxamide
CID 42700449
N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
CID 5199452
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426
1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
CID 3720684
3-chloro-2,2-dimethyl-N-[3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]propanamide
CID 42701910
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 113061443
4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42705762

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide (CID 3891258) is 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide is Cc1ccc(NC(=O)N(CCNC(=O)CCl)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide?
The InChIKey is KDNRQPACNORDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-13-5-7-15(8-6-13)25-18(28)26(10-9-24-17(27)12-20)16-4-2-3-14(11-16)19(21,22)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide?
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide has a molecular weight of 413.83 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide is sourced from PubChem (CID 3891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).