N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide

C25H25F3N4O — CID 143457897

IUPACN-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCCC1=CN=C(Nc2cccc(NC(=O)C3CC3)c2)C=C(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F3N4O/c1-2-16-11-22(30-19-6-3-5-18(12-19)25(26,27)28)14-23(29-15-16)31-20-7-4-8-21(13-20)32-24(33)17-9-10-17/h3-8,12-15,17,30H,2,9-11H2,1H3,(H,29,31)(H,32,33)
InChIKeyXPJVUHOJIQMGMF-UHFFFAOYSA-N
MW454.50 g/mol
LogP6.56
Rot. Bonds6

About N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide

N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 143457897) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide
PubChem CID143457897
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide
SMILESCCC1=CN=C(Nc2cccc(NC(=O)C3CC3)c2)C=C(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H25F3N4O/c1-2-16-11-22(30-19-6-3-5-18(12-19)25(26,27)28)14-23(29-15-16)31-20-7-4-8-21(13-20)32-24(33)17-9-10-17/h3-8,12-15,17,30H,2,9-11H2,1H3,(H,29,31)(H,32,33)
InChIKeyXPJVUHOJIQMGMF-UHFFFAOYSA-N
XLogP6.56
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(diethylamino)-N,5-diphenyl-3H-azepine-3-carboxamide
CID 13312039
N-[3-[(8S)-10-amino-3,3-difluoro-8-methyl-9-azaspiro[5.6]dodec-9-en-8-yl]-4-fluorophenyl]cyclopropanecarboxamide
CID 89821148
N-[4-[3-methyl-1-[2-methylidene-3-[3-(trifluoromethyl)anilino]pyrazin-1-yl]pent-1-enyl]phenyl]acetamide
CID 90880678
(3E)-3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
CID 118097527
3-[N'-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamimidoyl]imino-2-imino-3-(3-methylanilino)propanamide
CID 123764506
N-[3-[[3-ethyl-2-(4-fluorophenyl)imino-6-imino-4,5-dihydro-3H-azepin-7-yl]amino]phenyl]acetamide
CID 123895119
2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
CID 123972026
3-(3-Aminoanilino)-5-(3-amino-2-fluorophenyl)-1-methylpyrazin-2-one
CID 143293186
ethane;N-[(E)-C-methyl-N-(5-methyl-2-methylidene-1-pyridinyl)carbonimidoyl]cyclopropanecarboxamide;(E)-N-(3-methylphenyl)-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]but-2-enamide;propane
CID 145525823
5-[[N'-(3-aminophenyl)-N-[(3Z)-hexa-1,3-dien-2-yl]carbamimidoyl]-methylamino]-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 166948516
cyclopropyl-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]methanone
CID 169205151
3-amino-2-[4-cyclopropylidene-6-(difluoromethyl)-1H-pyrimidin-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 173754845

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide (CID 143457897) is N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide is CCC1=CN=C(Nc2cccc(NC(=O)C3CC3)c2)C=C(Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is XPJVUHOJIQMGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-2-16-11-22(30-19-6-3-5-18(12-19)25(26,27)28)14-23(29-15-16)31-20-7-4-8-21(13-20)32-24(33)17-9-10-17/h3-8,12-15,17,30H,2,9-11H2,1H3,(H,29,31)(H,32,33).
What are the key properties of N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide?
N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 454.50 g/mol, XLogP of 6.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-ethyl-5-[3-(trifluoromethyl)anilino]-4H-azepin-7-yl]amino]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 143457897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).