N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide

C46H53F6N9O3 — CID 160653981

IUPACN-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
SMILESCCc1nc2n(c1C(=O)NCc1ccc(N(C)C3CN(c4ccc(OC(F)(F)F)cc4)C3)cc1)CCN(C)C2.CN(c1ccc(CN)cc1)C1CN(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C28H33F3N6O2.C18H20F3N3O/c1-4-24-26(37-14-13-34(2)18-25(37)33-24)27(38)32-15-19-5-7-20(8-6-19)35(3)22-16-36(17-22)21-9-11-23(12-10-21)39-28(29,30)31;1-23(14-4-2-13(10-22)3-5-14)16-11-24(12-16)15-6-8-17(9-7-15)25-18(19,20)21/h5-12,22H,4,13-18H2,1-3H3,(H,32,38);2-9,16H,10-12,22H2,1H3
InChIKeyRKULUCPAKIPIIU-UHFFFAOYSA-N
MW893.98 g/mol
LogP7.41
Rot. Bonds13

About N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide

N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide (PubChem CID 160653981) has the molecular formula C46H53F6N9O3 and a molecular weight of 893.98 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
PubChem CID160653981
Molecular FormulaC46H53F6N9O3
Molecular Weight893.98 g/mol
Exact Mass893.42
IUPAC NameN-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
SMILESCCc1nc2n(c1C(=O)NCc1ccc(N(C)C3CN(c4ccc(OC(F)(F)F)cc4)C3)cc1)CCN(C)C2.CN(c1ccc(CN)cc1)C1CN(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C28H33F3N6O2.C18H20F3N3O/c1-4-24-26(37-14-13-34(2)18-25(37)33-24)27(38)32-15-19-5-7-20(8-6-19)35(3)22-16-36(17-22)21-9-11-23(12-10-21)39-28(29,30)31;1-23(14-4-2-13(10-22)3-5-14)16-11-24(12-16)15-6-8-17(9-7-15)25-18(19,20)21/h5-12,22H,4,13-18H2,1-3H3,(H,32,38);2-9,16H,10-12,22H2,1H3
InChIKeyRKULUCPAKIPIIU-UHFFFAOYSA-N
XLogP7.41
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.98
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide with MolForge

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Related Compounds

7-chloro-2-ethyl-N-[[4-[N-methyl-4-(trifluoromethoxy)anilino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 117859294
8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-3-methyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3239501
8-{[4-(4-Methoxyphenyl)piperazinyl]methyl}-3-methyl-7-benzyl-1,3,7-trihydropur ine-2,6-dione
CID 4908787
7-(2-fluorobenzyl)-8-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 16009908
N-[1-[1-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 4308696
2-ethyl-8-fluoro-N-[[4-[6-[4-(trifluoromethoxy)phenyl]-6-azaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 124170872
2-ethyl-N-[[4-[6-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 124170926
2-ethyl-N-[[7-[4-(trifluoromethoxy)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 124170943
2-ethyl-7-methyl-N-[[7-[4-(trifluoromethoxy)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 124171014
6-chloro-2-ethyl-N-[[4-[6-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]methyl]imidazo[1,2-a]pyrazine-3-carboxamide
CID 124171040
2-ethyl-7-methyl-N-[[4-[6-[4-(trifluoromethoxy)phenyl]-6-azaspiro[3.3]heptan-2-yl]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 124171043
2-ethyl-N-[[4-[6-[4-(trifluoromethoxy)phenyl]-6-azaspiro[3.3]heptan-2-yl]phenyl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 124171055

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide (CID 160653981) is N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide is CCc1nc2n(c1C(=O)NCc1ccc(N(C)C3CN(c4ccc(OC(F)(F)F)cc4)C3)cc1)CCN(C)C2.CN(c1ccc(CN)cc1)C1CN(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is RKULUCPAKIPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O2.C18H20F3N3O/c1-4-24-26(37-14-13-34(2)18-25(37)33-24)27(38)32-15-19-5-7-20(8-6-19)35(3)22-16-36(17-22)21-9-11-23(12-10-21)39-28(29,30)31;1-23(14-4-2-13(10-22)3-5-14)16-11-24(12-16)15-6-8-17(9-7-15)25-18(19,20)21/h5-12,22H,4,13-18H2,1-3H3,(H,32,38);2-9,16H,10-12,22H2,1H3.
What are the key properties of N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide?
N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 893.98 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-N-methyl-1-[4-(trifluoromethoxy)phenyl]azetidin-3-amine;2-ethyl-7-methyl-N-[[4-[methyl-[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]amino]phenyl]methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 160653981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).