N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine

C18H22F3N3 — CID 146270726

IUPACN-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine
SMILESC=C(NC1CC1)C(C)(C)C1=CCC(C2=NCC(C(F)(F)F)=N2)C=C1
InChIInChI=1S/C18H22F3N3/c1-11(23-14-8-9-14)17(2,3)13-6-4-12(5-7-13)16-22-10-15(24-16)18(19,20)21/h4,6-7,12,14,23H,1,5,8-10H2,2-3H3
InChIKeyHNGSICKRHJGXKT-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.20
Rot. Bonds5

About N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine

N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine (PubChem CID 146270726) has the molecular formula C18H22F3N3 and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine
PubChem CID146270726
Molecular FormulaC18H22F3N3
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC NameN-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine
SMILESC=C(NC1CC1)C(C)(C)C1=CCC(C2=NCC(C(F)(F)F)=N2)C=C1
InChIInChI=1S/C18H22F3N3/c1-11(23-14-8-9-14)17(2,3)13-6-4-12(5-7-13)16-22-10-15(24-16)18(19,20)21/h4,6-7,12,14,23H,1,5,8-10H2,2-3H3
InChIKeyHNGSICKRHJGXKT-UHFFFAOYSA-N
XLogP4.20
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine?
The IUPAC name of N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine (CID 146270726) is N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine.
What is the SMILES notation for N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine?
The canonical SMILES for N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine is C=C(NC1CC1)C(C)(C)C1=CCC(C2=NCC(C(F)(F)F)=N2)C=C1.
What is the InChIKey of N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine?
The InChIKey is HNGSICKRHJGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3/c1-11(23-14-8-9-14)17(2,3)13-6-4-12(5-7-13)16-22-10-15(24-16)18(19,20)21/h4,6-7,12,14,23H,1,5,8-10H2,2-3H3.
What are the key properties of N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine?
N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine has a molecular weight of 337.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohexa-1,5-dien-1-yl]but-1-en-2-yl]cyclopropanamine is sourced from PubChem (CID 146270726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).