3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide

C25H23F3N4O2 — CID 143645271

IUPAC3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCNC(O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)18-10-12-19(13-11-18)30-22(33)14-15-29-24(34)23-31-20-8-4-5-9-21(20)32(23)16-17-6-2-1-3-7-17/h1-13,24,29,34H,14-16H2,(H,30,33)
InChIKeyWVDNNWWMMALMER-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.71
Rot. Bonds8

About 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide

3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 143645271) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID143645271
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCNC(O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N4O2/c26-25(27,28)18-10-12-19(13-11-18)30-22(33)14-15-29-24(34)23-31-20-8-4-5-9-21(20)32(23)16-17-6-2-1-3-7-17/h1-13,24,29,34H,14-16H2,(H,30,33)
InChIKeyWVDNNWWMMALMER-UHFFFAOYSA-N
XLogP4.71
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1-phenylethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109020331
3-(benzylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42695490
N-(4-tert-butylphenyl)-2-[2-(1-hydroxyethyl)benzimidazol-1-yl]acetamide
CID 112787797
(1S)-1-(1-benzylbenzimidazol-2-yl)ethanol
CID 764782
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
N-phenyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028613
1-benzyl-N-[3-oxo-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]benzimidazole-2-carboxamide
CID 162600271
N-[1-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]ethyl]benzamide
CID 3949916
3-[benzyl(propan-2-yl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109031832
N-[1-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968118
N-(1-propylbenzimidazol-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27134350
1-benzyl-2-[1-(1-benzylbenzimidazol-2-yl)ethyl]benzimidazole
CID 141183373

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 143645271) is 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCNC(O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WVDNNWWMMALMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c26-25(27,28)18-10-12-19(13-11-18)30-22(33)14-15-29-24(34)23-31-20-8-4-5-9-21(20)32(23)16-17-6-2-1-3-7-17/h1-13,24,29,34H,14-16H2,(H,30,33).
What are the key properties of 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 468.48 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzylbenzimidazol-2-yl)-hydroxymethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 143645271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).