N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

C27H28ClF3N4O3 — CID 66775400

IUPACN-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(O)c4ccccc4Cl)CC32)c1
InChIInChI=1S/C27H28ClF3N4O3/c1-33-14-24(32-16-33)26(37)35(10-17-5-4-6-18(9-17)38-27(29,30)31)13-22-20-11-34(12-21(20)22)15-25(36)19-7-2-3-8-23(19)28/h2-9,14,16,20-22,25,36H,10-13,15H2,1H3
InChIKeyDJFWFMVBOSTWLP-UHFFFAOYSA-N
MW548.99 g/mol
LogP4.53
Rot. Bonds9

About N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide

N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 66775400) has the molecular formula C27H28ClF3N4O3 and a molecular weight of 548.99 g/mol. Its IUPAC name is N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
PubChem CID66775400
Molecular FormulaC27H28ClF3N4O3
Molecular Weight548.99 g/mol
Exact Mass548.18
IUPAC NameN-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(O)c4ccccc4Cl)CC32)c1
InChIInChI=1S/C27H28ClF3N4O3/c1-33-14-24(32-16-33)26(37)35(10-17-5-4-6-18(9-17)38-27(29,30)31)13-22-20-11-34(12-21(20)22)15-25(36)19-7-2-3-8-23(19)28/h2-9,14,16,20-22,25,36H,10-13,15H2,1H3
InChIKeyDJFWFMVBOSTWLP-UHFFFAOYSA-N
XLogP4.53
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide (CID 66775400) is N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)CC2C3CN(CC(O)c4ccccc4Cl)CC32)c1.
What is the InChIKey of N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is DJFWFMVBOSTWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O3/c1-33-14-24(32-16-33)26(37)35(10-17-5-4-6-18(9-17)38-27(29,30)31)13-22-20-11-34(12-21(20)22)15-25(36)19-7-2-3-8-23(19)28/h2-9,14,16,20-22,25,36H,10-13,15H2,1H3.
What are the key properties of N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide?
N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 548.99 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 66775400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).