4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one

C40H39F3N4O3 — CID 159344288

IUPAC4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
SMILESCC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H39F3N4O3/c1-27(50)23-36(44-25-32-7-4-6-29-5-2-3-8-35(29)32)31-13-18-38-37(24-31)45-39(30-11-16-34(17-12-30)46(19-21-48)20-22-49)47(38)26-28-9-14-33(15-10-28)40(41,42)43/h2-18,24,36,44,48-49H,19-23,25-26H2,1H3
InChIKeyKNCQXMJFGHZVCE-UHFFFAOYSA-N
MW680.77 g/mol
LogP7.52
Rot. Bonds14

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one (PubChem CID 159344288) has the molecular formula C40H39F3N4O3 and a molecular weight of 680.77 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one.

Molecular Properties

Compound Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
PubChem CID159344288
Molecular FormulaC40H39F3N4O3
Molecular Weight680.77 g/mol
Exact Mass680.30
IUPAC Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one
SMILESCC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C40H39F3N4O3/c1-27(50)23-36(44-25-32-7-4-6-29-5-2-3-8-35(29)32)31-13-18-38-37(24-31)45-39(30-11-16-34(17-12-30)46(19-21-48)20-22-49)47(38)26-28-9-14-33(15-10-28)40(41,42)43/h2-18,24,36,44,48-49H,19-23,25-26H2,1H3
InChIKeyKNCQXMJFGHZVCE-UHFFFAOYSA-N
XLogP7.52
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-2-ylmethyl)-N'-propan-2-yl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboximidamide
CID 155523866
2-{2-[(2-Hydroxyethyl)amino]benzimidazolyl}-1-naphthylethan-1-one
CID 2868119
(2S)-2-[[2-[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]-N-methyl-N,3-diphenyl-propanamide
CID 71595605
N-(3-aminopropyl)-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylpropyl]naphthalene-2-carboxamide
CID 11598881
3-[[2-(Naphthalen-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 24887911
trans-(1R,2R)-N-[2-(4-fluoroanilino)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 54437482
(3R)-3-amino-1-[(3R)-3-[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 56933148
(3R)-3-amino-1-[(3R)-3-[5-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
CID 56933180
2-amino-3-(4-phenylphenyl)-N-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]propanamide
CID 57549907
3-amino-3-(4-phenylphenyl)-N-[1-propan-2-yl-5-(trifluoromethyl)benzimidazol-2-yl]propanamide
CID 57549928
3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002848
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 58582361

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one (CID 159344288) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one.
What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one is CC(=O)CC(NCc1cccc2ccccc12)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
The InChIKey is KNCQXMJFGHZVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N4O3/c1-27(50)23-36(44-25-32-7-4-6-29-5-2-3-8-35(29)32)31-13-18-38-37(24-31)45-39(30-11-16-34(17-12-30)46(19-21-48)20-22-49)47(38)26-28-9-14-33(15-10-28)40(41,42)43/h2-18,24,36,44,48-49H,19-23,25-26H2,1H3.
What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one?
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one has a molecular weight of 680.77 g/mol, XLogP of 7.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(naphthalen-1-ylmethylamino)butan-2-one is sourced from PubChem (CID 159344288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).