4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

C22H16ClF3N4O3 — CID 59484759

IUPAC4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
SMILESO=C(O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C22H16ClF3N4O3/c23-17-10-14(4-5-18(17)33-15-3-1-2-13(9-15)22(24,25)26)30-20-16-8-12(21(31)32)6-7-27-19(16)28-11-29-20/h1-5,8-11H,6-7H2,(H,31,32)(H2,27,28,29,30)
InChIKeyVGKYAUIFEVZVAA-UHFFFAOYSA-N
MW476.84 g/mol
LogP5.97
Rot. Bonds5

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (PubChem CID 59484759) has the molecular formula C22H16ClF3N4O3 and a molecular weight of 476.84 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
PubChem CID59484759
Molecular FormulaC22H16ClF3N4O3
Molecular Weight476.84 g/mol
Exact Mass476.09
IUPAC Name4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
SMILESO=C(O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C22H16ClF3N4O3/c23-17-10-14(4-5-18(17)33-15-3-1-2-13(9-15)22(24,25)26)30-20-16-8-12(21(31)32)6-7-27-19(16)28-11-29-20/h1-5,8-11H,6-7H2,(H,31,32)(H2,27,28,29,30)
InChIKeyVGKYAUIFEVZVAA-UHFFFAOYSA-N
XLogP5.97
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.84
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxy-2-methylpropyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484743
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-prop-2-enyl-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484815
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-[2-(dimethylamino)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 143529745
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484702
2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 68669210
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484665
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(furan-2-ylmethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 86645428
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 71170937
2-[2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-6-yl]methylamino]ethoxy]ethanol
CID 59484818
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methoxyethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine
CID 71170941
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[(2-methylsulfonylethylamino)methyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepin-4-amine;dihydrochloride
CID 87536134
4-[3-chloro-4-[4-(2,2-dimethylpropylcarbamoyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 69151511

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
The IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid (CID 59484759) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is O=C(O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.
What is the InChIKey of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
The InChIKey is VGKYAUIFEVZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O3/c23-17-10-14(4-5-18(17)33-15-3-1-2-13(9-15)22(24,25)26)30-20-16-8-12(21(31)32)6-7-27-19(16)28-11-29-20/h1-5,8-11H,6-7H2,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid?
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid has a molecular weight of 476.84 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid is sourced from PubChem (CID 59484759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).