4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide

C37H39F3N6O3 — CID 10168700

IUPAC4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide
SMILESCC(NC(=O)[C@H](CCCNCc1ccccc1OC(F)(F)F)NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)c1cccc2ccccc12
InChIInChI=1S/C37H39F3N6O3/c1-25(30-12-6-10-27-8-2-4-11-31(27)30)45-36(48)32(13-7-19-41-23-29-9-3-5-14-33(29)49-37(38,39)40)46-35(47)28-17-15-26(16-18-28)22-42-24-34-43-20-21-44-34/h2-6,8-12,14-18,20-21,25,32,41-42H,7,13,19,22-24H2,1H3,(H,43,44)(H,45,48)(H,46,47)/t25?,32-/m0/s1
InChIKeyMCTAFWAYQANKCT-WYYRYWFOSA-N
MW672.75 g/mol
LogP6.30
Rot. Bonds16

About 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide

4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide (PubChem CID 10168700) has the molecular formula C37H39F3N6O3 and a molecular weight of 672.75 g/mol. Its IUPAC name is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide
PubChem CID10168700
Molecular FormulaC37H39F3N6O3
Molecular Weight672.75 g/mol
Exact Mass672.30
IUPAC Name4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide
SMILESCC(NC(=O)[C@H](CCCNCc1ccccc1OC(F)(F)F)NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)c1cccc2ccccc12
InChIInChI=1S/C37H39F3N6O3/c1-25(30-12-6-10-27-8-2-4-11-31(27)30)45-36(48)32(13-7-19-41-23-29-9-3-5-14-33(29)49-37(38,39)40)46-35(47)28-17-15-26(16-18-28)22-42-24-34-43-20-21-44-34/h2-6,8-12,14-18,20-21,25,32,41-42H,7,13,19,22-24H2,1H3,(H,43,44)(H,45,48)(H,46,47)/t25?,32-/m0/s1
InChIKeyMCTAFWAYQANKCT-WYYRYWFOSA-N
XLogP6.30
TPSA120.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.75
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tak1-IN-2
CID 162640852
2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide
CID 162652696
N-[(1R)-1-(1-methylimidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214006
(R)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214121
(S)-N-(1-(1H-imidazol-4-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214165
(R)-N-(1-(1H-imidazol-4-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214231
(S)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214260
N-[(1S)-1-(1-methylimidazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214272
4-{[bis(1H-imidazol-2-ylmethyl)-amino]-methyl}-N-[4-(2-trifluoromethoxy)-benzylamino-butyl]-benzamide
CID 10325388
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(1S)-4-[(2-methoxyphenyl)methylamino]-1-[[(1S)-1-(1-naphthyl)ethyl]carbamoyl]butyl]benzamide
CID 49767982
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]benzamide
CID 10122402
9-[4-[2-methyl-4-[(2-phenoxybenzoyl)amino]imidazol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409246

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide?
The IUPAC name of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide (CID 10168700) is 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide.
What is the SMILES notation for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide?
The canonical SMILES for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide is CC(NC(=O)[C@H](CCCNCc1ccccc1OC(F)(F)F)NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)c1cccc2ccccc12.
What is the InChIKey of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide?
The InChIKey is MCTAFWAYQANKCT-WYYRYWFOSA-N. The full InChI is InChI=1S/C37H39F3N6O3/c1-25(30-12-6-10-27-8-2-4-11-31(27)30)45-36(48)32(13-7-19-41-23-29-9-3-5-14-33(29)49-37(38,39)40)46-35(47)28-17-15-26(16-18-28)22-42-24-34-43-20-21-44-34/h2-6,8-12,14-18,20-21,25,32,41-42H,7,13,19,22-24H2,1H3,(H,43,44)(H,45,48)(H,46,47)/t25?,32-/m0/s1.
What are the key properties of 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide?
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide has a molecular weight of 672.75 g/mol, XLogP of 6.30, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-1-(1-naphthalen-1-ylethylamino)-1-oxo-5-[[2-(trifluoromethoxy)phenyl]methylamino]pentan-2-yl]benzamide is sourced from PubChem (CID 10168700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).