ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate

C16H10ClF6N3O3 — CID 11797436

IUPACethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10ClF6N3O3/c1-2-29-13(28)7-3-8(15(18,19)20)5-9(4-7)25-12(27)10-6-24-14(17)26-11(10)16(21,22)23/h3-6H,2H2,1H3,(H,25,27)
InChIKeyCLAOSCDDLTTWAL-UHFFFAOYSA-N
MW441.72 g/mol
LogP4.60
Rot. Bonds4

About ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate

ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate (PubChem CID 11797436) has the molecular formula C16H10ClF6N3O3 and a molecular weight of 441.72 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
PubChem CID11797436
Molecular FormulaC16H10ClF6N3O3
Molecular Weight441.72 g/mol
Exact Mass441.03
IUPAC Nameethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10ClF6N3O3/c1-2-29-13(28)7-3-8(15(18,19)20)5-9(4-7)25-12(27)10-6-24-14(17)26-11(10)16(21,22)23/h3-6H,2H2,1H3,(H,25,27)
InChIKeyCLAOSCDDLTTWAL-UHFFFAOYSA-N
XLogP4.60
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.72
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[(2-chloro-4-pyrimidinyl)amino]benzoate
CID 1713300
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid hexyl ester
CID 10672927
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid butyl ester
CID 10695662
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide
CID 10716588
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-ethylpyrimidine-5-carboxamide
CID 10787015
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
[2-[(4-Methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2099678
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495
3-Amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307564
2-Chloro-4-trifluoromethyl-pyrimidine-5-carboxylic acid (3-carbamoyl-5-trifluoromethyl-phenyl)-amide
CID 10621642

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate (CID 11797436) is ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The InChIKey is CLAOSCDDLTTWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N3O3/c1-2-29-13(28)7-3-8(15(18,19)20)5-9(4-7)25-12(27)10-6-24-14(17)26-11(10)16(21,22)23/h3-6H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate has a molecular weight of 441.72 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 11797436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).