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

C28H27ClF6N6O4 — CID 143529745

IUPAC4-[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
SMILESCN(C)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClF3N6O2.C2HF3O2/c1-36(2)11-10-32-25(37)16-8-9-31-23-20(12-16)24(34-15-33-23)35-18-6-7-22(21(27)14-18)38-19-5-3-4-17(13-19)26(28,29)30;3-2(4,5)1(6)7/h3-7,12-15H,8-11H2,1-2H3,(H,32,37)(H2,31,33,34,35);(H,6,7)
InChIKeyMXGAPIQSCPACEM-UHFFFAOYSA-N
MW661.00 g/mol
LogP6.19
Rot. Bonds8

About 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

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 (PubChem CID 143529745) has the molecular formula C28H27ClF6N6O4 and a molecular weight of 661.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID143529745
Molecular FormulaC28H27ClF6N6O4
Molecular Weight661.00 g/mol
Exact Mass660.17
IUPAC Name4-[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
SMILESCN(C)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClF3N6O2.C2HF3O2/c1-36(2)11-10-32-25(37)16-8-9-31-23-20(12-16)24(34-15-33-23)35-18-6-7-22(21(27)14-18)38-19-5-3-4-17(13-19)26(28,29)30;3-2(4,5)1(6)7/h3-7,12-15H,8-11H2,1-2H3,(H,32,37)(H2,31,33,34,35);(H,6,7)
InChIKeyMXGAPIQSCPACEM-UHFFFAOYSA-N
XLogP6.19
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.00
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-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-(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]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484759
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-methyl-N-(2-pyridin-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 71170937
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
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
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
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]-N-[2-(dimethylamino)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MXGAPIQSCPACEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2.C2HF3O2/c1-36(2)11-10-32-25(37)16-8-9-31-23-20(12-16)24(34-15-33-23)35-18-6-7-22(21(27)14-18)38-19-5-3-4-17(13-19)26(28,29)30;3-2(4,5)1(6)7/h3-7,12-15H,8-11H2,1-2H3,(H,32,37)(H2,31,33,34,35);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 661.00 g/mol, XLogP of 6.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).