ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate

C24H19F6N3O3 — CID 123639667

IUPACethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC(c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C24H19F6N3O3/c1-2-36-21(34)15-7-11-17(12-8-15)32-22(35)33-19(14-5-9-16(10-6-14)23(25,26)27)20-18(24(28,29)30)4-3-13-31-20/h3-13,19H,2H2,1H3,(H2,32,33,35)
InChIKeyUTMKTRZVWJKLTI-UHFFFAOYSA-N
MW511.42 g/mol
LogP6.21
Rot. Bonds6

About ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate

ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate (PubChem CID 123639667) has the molecular formula C24H19F6N3O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
PubChem CID123639667
Molecular FormulaC24H19F6N3O3
Molecular Weight511.42 g/mol
Exact Mass511.13
IUPAC Nameethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC(c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C24H19F6N3O3/c1-2-36-21(34)15-7-11-17(12-8-15)32-22(35)33-19(14-5-9-16(10-6-14)23(25,26)27)20-18(24(28,29)30)4-3-13-31-20/h3-13,19H,2H2,1H3,(H2,32,33,35)
InChIKeyUTMKTRZVWJKLTI-UHFFFAOYSA-N
XLogP6.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310785
methyl 2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 159164409
4-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 123503906
1-(3,4-dimethoxyphenyl)-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 159774155
1-[(2S)-3-methylbutan-2-yl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310502
methyl (2S)-3-methyl-2-[[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310762
methyl 3-methyl-2-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]butanoate
CID 89310763
N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-4-carboxamide
CID 89310572
3-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]propanoic acid
CID 89311002
1-thiophen-2-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 157120681
1-quinolin-4-yl-3-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 71487105
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate (CID 123639667) is ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NC(c2ccc(C(F)(F)F)cc2)c2ncccc2C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate?
The InChIKey is UTMKTRZVWJKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O3/c1-2-36-21(34)15-7-11-17(12-8-15)32-22(35)33-19(14-5-9-16(10-6-14)23(25,26)27)20-18(24(28,29)30)4-3-13-31-20/h3-13,19H,2H2,1H3,(H2,32,33,35).
What are the key properties of ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate?
ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate has a molecular weight of 511.42 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate is sourced from PubChem (CID 123639667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).