5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine

C21H27F4N5 — CID 123804844

IUPAC5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine
SMILESCCC1=CN=C(N)C(F)=C(N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C21H27F4N5/c1-2-14-11-17(19(22)20(27)28-13-14)29-7-9-30(10-8-29)18(12-26)15-3-5-16(6-4-15)21(23,24)25/h3-6,13,18H,2,7-12,26H2,1H3,(H2,27,28)
InChIKeyYMNWAYCTYQWVJI-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.56
Rot. Bonds5

About 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine

5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine (PubChem CID 123804844) has the molecular formula C21H27F4N5 and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine.

Molecular Properties

Compound Name5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine
PubChem CID123804844
Molecular FormulaC21H27F4N5
Molecular Weight425.47 g/mol
Exact Mass425.22
IUPAC Name5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine
SMILESCCC1=CN=C(N)C(F)=C(N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C21H27F4N5/c1-2-14-11-17(19(22)20(27)28-13-14)29-7-9-30(10-8-29)18(12-26)15-3-5-16(6-4-15)21(23,24)25/h3-6,13,18H,2,7-12,26H2,1H3,(H2,27,28)
InChIKeyYMNWAYCTYQWVJI-UHFFFAOYSA-N
XLogP3.56
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine?
The IUPAC name of 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine (CID 123804844) is 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine.
What is the SMILES notation for 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine?
The canonical SMILES for 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine is CCC1=CN=C(N)C(F)=C(N2CCN(C(CN)c3ccc(C(F)(F)F)cc3)CC2)C1.
What is the InChIKey of 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine?
The InChIKey is YMNWAYCTYQWVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F4N5/c1-2-14-11-17(19(22)20(27)28-13-14)29-7-9-30(10-8-29)18(12-26)15-3-5-16(6-4-15)21(23,24)25/h3-6,13,18H,2,7-12,26H2,1H3,(H2,27,28).
What are the key properties of 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine?
5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine has a molecular weight of 425.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-3-ethyl-6-fluoro-4H-azepin-7-amine is sourced from PubChem (CID 123804844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).