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

C29H22ClF6N5O5 — CID 86645428

IUPAC4-[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
SMILESO=C(NCc1ccco1)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H21ClF3N5O3.C2HF3O2/c28-22-13-18(6-7-23(22)39-19-4-1-3-17(12-19)27(29,30)31)36-25-21-11-16(8-9-32-24(21)34-15-35-25)26(37)33-14-20-5-2-10-38-20;3-2(4,5)1(6)7/h1-7,10-13,15H,8-9,14H2,(H,33,37)(H2,32,34,35,36);(H,6,7)
InChIKeyDIQPADVKTMRWDQ-UHFFFAOYSA-N
MW669.97 g/mol
LogP7.43
Rot. Bonds7

About 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

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 (PubChem CID 86645428) has the molecular formula C29H22ClF6N5O5 and a molecular weight of 669.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID86645428
Molecular FormulaC29H22ClF6N5O5
Molecular Weight669.97 g/mol
Exact Mass669.12
IUPAC Name4-[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
SMILESO=C(NCc1ccco1)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H21ClF3N5O3.C2HF3O2/c28-22-13-18(6-7-23(22)39-19-4-1-3-17(12-19)27(29,30)31)36-25-21-11-16(8-9-32-24(21)34-15-35-25)26(37)33-14-20-5-2-10-38-20;3-2(4,5)1(6)7/h1-7,10-13,15H,8-9,14H2,(H,33,37)(H2,32,34,35,36);(H,6,7)
InChIKeyDIQPADVKTMRWDQ-UHFFFAOYSA-N
XLogP7.43
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484759
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-thiophen-2-ylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484665
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-methyl-1-methylsulfonylpropan-2-yl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
CID 59484702
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
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
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-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]-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 86645428) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccco1)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-(furan-2-ylmethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DIQPADVKTMRWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O3.C2HF3O2/c28-22-13-18(6-7-23(22)39-19-4-1-3-17(12-19)27(29,30)31)36-25-21-11-16(8-9-32-24(21)34-15-35-25)26(37)33-14-20-5-2-10-38-20;3-2(4,5)1(6)7/h1-7,10-13,15H,8-9,14H2,(H,33,37)(H2,32,34,35,36);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 669.97 g/mol, XLogP of 7.43, 7 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-(furan-2-ylmethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86645428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).