N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide

C31H35F4N5O3 — CID 24989589

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)C2CCCN(C(C(=O)N3CCOCC3)c3ccccc3)CC2)c1
InChIInChI=1S/C31H35F4N5O3/c1-37-20-27(36-21-37)29(41)40(19-22-9-10-26(32)25(18-22)31(33,34)35)24-8-5-12-38(13-11-24)28(23-6-3-2-4-7-23)30(42)39-14-16-43-17-15-39/h2-4,6-7,9-10,18,20-21,24,28H,5,8,11-17,19H2,1H3
InChIKeyYFAVRSKWZPHLNU-UHFFFAOYSA-N
MW601.65 g/mol
LogP4.68
Rot. Bonds7

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide (PubChem CID 24989589) has the molecular formula C31H35F4N5O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide
PubChem CID24989589
Molecular FormulaC31H35F4N5O3
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide
SMILESCn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)C2CCCN(C(C(=O)N3CCOCC3)c3ccccc3)CC2)c1
InChIInChI=1S/C31H35F4N5O3/c1-37-20-27(36-21-37)29(41)40(19-22-9-10-26(32)25(18-22)31(33,34)35)24-8-5-12-38(13-11-24)28(23-6-3-2-4-7-23)30(42)39-14-16-43-17-15-39/h2-4,6-7,9-10,18,20-21,24,28H,5,8,11-17,19H2,1H3
InChIKeyYFAVRSKWZPHLNU-UHFFFAOYSA-N
XLogP4.68
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide with MolForge

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[1-(2-hydroxypropyl)azepan-4-yl]-1-methylimidazole-4-carboxamide
CID 24989208
N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclopentyl-1-methylimidazole-4-carboxamide
CID 66888537
N-[(3-bromo-4-fluorophenyl)methyl]cyclobutanamine;N-[(3-bromo-4-fluorophenyl)methyl]-N-cyclobutyl-1-methylimidazole-4-carboxamide;1-methylimidazole-4-carboxylic acid
CID 160635990
N-cyclobutyl-N-[[4-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944388
1-methyl-N-[(3-methylphenyl)methyl]-N-(oxan-4-yl)imidazole-4-carboxamide
CID 158964319
N-cyclobutyl-N-[[2-(4-fluoro-3-hydroxyphenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 86690499
1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 160855433
2-(4-hydroxypiperidin-1-yl)-1-morpholin-4-yl-2-phenylethanone
CID 42886214
N-cyclobutyl-N-[[2-(3,5-difluorophenyl)-4-pyridinyl]methyl]-1-methylimidazole-4-carboxamide
CID 56944292
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 70306979

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide (CID 24989589) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide is Cn1cnc(C(=O)N(Cc2ccc(F)c(C(F)(F)F)c2)C2CCCN(C(C(=O)N3CCOCC3)c3ccccc3)CC2)c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide?
The InChIKey is YFAVRSKWZPHLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-37-20-27(36-21-37)29(41)40(19-22-9-10-26(32)25(18-22)31(33,34)35)24-8-5-12-38(13-11-24)28(23-6-3-2-4-7-23)30(42)39-14-16-43-17-15-39/h2-4,6-7,9-10,18,20-21,24,28H,5,8,11-17,19H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-N-[1-(2-morpholin-4-yl-2-oxo-1-phenylethyl)azepan-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 24989589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).