N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine

C18H26F3N3O — CID 162556031

IUPACN-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine
SMILESCCC1=CC=C(C(F)(F)F)N=C(N(C)C[C@H]2COC(C(C)CC)=N2)C1
InChIInChI=1S/C18H26F3N3O/c1-5-12(3)17-22-14(11-25-17)10-24(4)16-9-13(6-2)7-8-15(23-16)18(19,20)21/h7-8,12,14H,5-6,9-11H2,1-4H3/t12?,14-/m0/s1
InChIKeyGGXYAEUMSRGVEH-PYMCNQPYSA-N
MW357.42 g/mol
LogP4.35
Rot. Bonds5

About N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine

N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine (PubChem CID 162556031) has the molecular formula C18H26F3N3O and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine.

Molecular Properties

Compound NameN-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine
PubChem CID162556031
Molecular FormulaC18H26F3N3O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC NameN-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine
SMILESCCC1=CC=C(C(F)(F)F)N=C(N(C)C[C@H]2COC(C(C)CC)=N2)C1
InChIInChI=1S/C18H26F3N3O/c1-5-12(3)17-22-14(11-25-17)10-24(4)16-9-13(6-2)7-8-15(23-16)18(19,20)21/h7-8,12,14H,5-6,9-11H2,1-4H3/t12?,14-/m0/s1
InChIKeyGGXYAEUMSRGVEH-PYMCNQPYSA-N
XLogP4.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine?
The IUPAC name of N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine (CID 162556031) is N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine.
What is the SMILES notation for N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine?
The canonical SMILES for N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine is CCC1=CC=C(C(F)(F)F)N=C(N(C)C[C@H]2COC(C(C)CC)=N2)C1.
What is the InChIKey of N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine?
The InChIKey is GGXYAEUMSRGVEH-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H26F3N3O/c1-5-12(3)17-22-14(11-25-17)10-24(4)16-9-13(6-2)7-8-15(23-16)18(19,20)21/h7-8,12,14H,5-6,9-11H2,1-4H3/t12?,14-/m0/s1.
What are the key properties of N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine?
N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine has a molecular weight of 357.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-2-butan-2-yl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-4-ethyl-N-methyl-7-(trifluoromethyl)-3H-azepin-2-amine is sourced from PubChem (CID 162556031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).