N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide

C24H29F3N4O3 — CID 42857933

IUPACN-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESC=CCOCC(O)CN1CCCN(c2ccc(NC(=O)c3ccccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H29F3N4O3/c1-2-14-34-17-19(32)16-30-10-5-11-31(13-12-30)22-9-8-18(15-28-22)29-23(33)20-6-3-4-7-21(20)24(25,26)27/h2-4,6-9,15,19,32H,1,5,10-14,16-17H2,(H,29,33)
InChIKeySPMMVCBSUYSKKP-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.43
Rot. Bonds9

About N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide

N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 42857933) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
PubChem CID42857933
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC NameN-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESC=CCOCC(O)CN1CCCN(c2ccc(NC(=O)c3ccccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C24H29F3N4O3/c1-2-14-34-17-19(32)16-30-10-5-11-31(13-12-30)22-9-8-18(15-28-22)29-23(33)20-6-3-4-7-21(20)24(25,26)27/h2-4,6-9,15,19,32H,1,5,10-14,16-17H2,(H,29,33)
InChIKeySPMMVCBSUYSKKP-UHFFFAOYSA-N
XLogP3.43
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide 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

N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857932
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
N-[6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857478
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857854
2-fluoro-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857382
N-[6-[4-(2-hydroxybutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 42857905
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46054113
1-(4-fluorophenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 24512424

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (CID 42857933) is N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is C=CCOCC(O)CN1CCCN(c2ccc(NC(=O)c3ccccc3C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The InChIKey is SPMMVCBSUYSKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-2-14-34-17-19(32)16-30-10-5-11-31(13-12-30)22-9-8-18(15-28-22)29-23(33)20-6-3-4-7-21(20)24(25,26)27/h2-4,6-9,15,19,32H,1,5,10-14,16-17H2,(H,29,33).
What are the key properties of N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 478.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 42857933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).