[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

C25H25ClF3N2O3+ — CID 2462430

IUPAC[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+][C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC
InChIInChI=1S/C25H24ClF3N2O3/c1-33-21-11-8-16(14-22(21)34-2)12-13-30-23(17-6-4-3-5-7-17)24(32)31-20-15-18(25(27,28)29)9-10-19(20)26/h3-11,14-15,23,30H,12-13H2,1-2H3,(H,31,32)/p+1/t23-/m0/s1
InChIKeyKVKVTXXHHKHGET-QHCPKHFHSA-O
MW493.93 g/mol
LogP4.86
Rot. Bonds9

About [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (PubChem CID 2462430) has the molecular formula C25H25ClF3N2O3+ and a molecular weight of 493.93 g/mol. Its IUPAC name is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
PubChem CID2462430
Molecular FormulaC25H25ClF3N2O3+
Molecular Weight493.93 g/mol
Exact Mass493.15
IUPAC Name[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+][C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC
InChIInChI=1S/C25H24ClF3N2O3/c1-33-21-11-8-16(14-22(21)34-2)12-13-30-23(17-6-4-3-5-7-17)24(32)31-20-15-18(25(27,28)29)9-10-19(20)26/h3-11,14-15,23,30H,12-13H2,1-2H3,(H,31,32)/p+1/t23-/m0/s1
InChIKeyKVKVTXXHHKHGET-QHCPKHFHSA-O
XLogP4.86
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium with MolForge

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Related Compounds

[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-prop-2-ynylazanium
CID 9357594
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 2407048
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-cyano-2-methoxyphenoxy)-2-phenylacetamide
CID 41155502
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 28632182
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2367295
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-2-phenylacetamide
CID 2108183
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2433602
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 40855379
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium (CID 2462430) is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The canonical SMILES for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is COc1ccc(CC[NH2+][C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC.
What is the InChIKey of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The InChIKey is KVKVTXXHHKHGET-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H24ClF3N2O3/c1-33-21-11-8-16(14-22(21)34-2)12-13-30-23(17-6-4-3-5-7-17)24(32)31-20-15-18(25(27,28)29)9-10-19(20)26/h3-11,14-15,23,30H,12-13H2,1-2H3,(H,31,32)/p+1/t23-/m0/s1.
What are the key properties of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium has a molecular weight of 493.93 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 2462430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).