[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium

C18H15ClF3N2O+ — CID 9357594

IUPAC[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium
SMILESC#CC[NH2+][C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H14ClF3N2O/c1-2-10-23-16(12-6-4-3-5-7-12)17(25)24-15-11-13(18(20,21)22)8-9-14(15)19/h1,3-9,11,16,23H,10H2,(H,24,25)/p+1/t16-/m1/s1
InChIKeyUZNDHWIQFZBNKS-MRXNPFEDSA-O
MW367.78 g/mol
LogP3.24
Rot. Bonds5

About [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium

[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium (PubChem CID 9357594) has the molecular formula C18H15ClF3N2O+ and a molecular weight of 367.78 g/mol. Its IUPAC name is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium.

Molecular Properties

Compound Name[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium
PubChem CID9357594
Molecular FormulaC18H15ClF3N2O+
Molecular Weight367.78 g/mol
Exact Mass367.08
IUPAC Name[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium
SMILESC#CC[NH2+][C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H14ClF3N2O/c1-2-10-23-16(12-6-4-3-5-7-12)17(25)24-15-11-13(18(20,21)22)8-9-14(15)19/h1,3-9,11,16,23H,10H2,(H,24,25)/p+1/t16-/m1/s1
InChIKeyUZNDHWIQFZBNKS-MRXNPFEDSA-O
XLogP3.24
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 2462430
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2367295
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2433602
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-benzoylbenzoate
CID 2431209
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-phenylsulfanylacetate
CID 4005451
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 2355350
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 2108183
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium?
The IUPAC name of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium (CID 9357594) is [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium.
What is the SMILES notation for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium?
The canonical SMILES for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium is C#CC[NH2+][C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1.
What is the InChIKey of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium?
The InChIKey is UZNDHWIQFZBNKS-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H14ClF3N2O/c1-2-10-23-16(12-6-4-3-5-7-12)17(25)24-15-11-13(18(20,21)22)8-9-14(15)19/h1,3-9,11,16,23H,10H2,(H,24,25)/p+1/t16-/m1/s1.
What are the key properties of [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium?
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium has a molecular weight of 367.78 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium is sourced from PubChem (CID 9357594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).