(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide

C37H38F4N8O3 — CID 143663505

IUPAC(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide
SMILESC=C/C(=C\C(=C)Oc1cccc(-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n2[C@H](CCCN=C(N)N)C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C37H38F4N8O3/c1-3-26(37(39,40)41)20-23(2)52-29-7-4-6-24(21-29)34-46-30-22-25(9-14-31(30)49(34)32(33(42)50)8-5-15-45-36(43)44)35(51)48-18-16-47(17-19-48)28-12-10-27(38)11-13-28/h3-4,6-7,9-14,20-22,32H,1-2,5,8,15-19H2,(H2,42,50)(H4,43,44,45)/b26-20+/t32-/m1/s1
InChIKeyDKNQXBPPHJBHLH-UNHFIYIVSA-N
MW718.76 g/mol
LogP5.45
Rot. Bonds13

About (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide (PubChem CID 143663505) has the molecular formula C37H38F4N8O3 and a molecular weight of 718.76 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide
PubChem CID143663505
Molecular FormulaC37H38F4N8O3
Molecular Weight718.76 g/mol
Exact Mass718.30
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide
SMILESC=C/C(=C\C(=C)Oc1cccc(-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n2[C@H](CCCN=C(N)N)C(N)=O)c1)C(F)(F)F
InChIInChI=1S/C37H38F4N8O3/c1-3-26(37(39,40)41)20-23(2)52-29-7-4-6-24(21-29)34-46-30-22-25(9-14-31(30)49(34)32(33(42)50)8-5-15-45-36(43)44)35(51)48-18-16-47(17-19-48)28-12-10-27(38)11-13-28/h3-4,6-7,9-14,20-22,32H,1-2,5,8,15-19H2,(H2,42,50)(H4,43,44,45)/b26-20+/t32-/m1/s1
InChIKeyDKNQXBPPHJBHLH-UNHFIYIVSA-N
XLogP5.45
TPSA158.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69224384
2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 69194269
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
[1-[(E)-2-aminopent-2-enyl]-2-(3-methoxyphenyl)benzimidazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;ethane;2-propylguanidine
CID 143663417
2-[(4S)-4-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenyl-1H-imidazol-5-yl)benzimidazol-1-yl]-5-oxopentyl]guanidine
CID 143663450
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
CID 89224501
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 25025451
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
CID 143663503
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 59819620
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-tert-butylphenyl)-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 59044858
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
[5-[1-[1-amino-5-(1-aminoethenylamino)-1-oxopentan-2-yl]-5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzimidazol-2-yl]furan-2-yl]-hydroxyazanium
CID 143663457

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide (CID 143663505) is (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide is C=C/C(=C\C(=C)Oc1cccc(-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n2[C@H](CCCN=C(N)N)C(N)=O)c1)C(F)(F)F.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide?
The InChIKey is DKNQXBPPHJBHLH-UNHFIYIVSA-N. The full InChI is InChI=1S/C37H38F4N8O3/c1-3-26(37(39,40)41)20-23(2)52-29-7-4-6-24(21-29)34-46-30-22-25(9-14-31(30)49(34)32(33(42)50)8-5-15-45-36(43)44)35(51)48-18-16-47(17-19-48)28-12-10-27(38)11-13-28/h3-4,6-7,9-14,20-22,32H,1-2,5,8,15-19H2,(H2,42,50)(H4,43,44,45)/b26-20+/t32-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide has a molecular weight of 718.76 g/mol, XLogP of 5.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-[3-[(3E)-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]oxyphenyl]benzimidazol-1-yl]pentanamide is sourced from PubChem (CID 143663505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).