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

C21H25F3N4O2 — CID 42857932

IUPACN-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESCC(O)CN1CCCN(c2ccc(NC(=O)c3ccccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-15(29)14-27-9-4-10-28(12-11-27)19-8-7-16(13-25-19)26-20(30)17-5-2-3-6-18(17)21(22,23)24/h2-3,5-8,13,15,29H,4,9-12,14H2,1H3,(H,26,30)
InChIKeyPHPHMKYPRWXUFG-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.25
Rot. Bonds5

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

N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (PubChem CID 42857932) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
PubChem CID42857932
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
SMILESCC(O)CN1CCCN(c2ccc(NC(=O)c3ccccc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H25F3N4O2/c1-15(29)14-27-9-4-10-28(12-11-27)19-8-7-16(13-25-19)26-20(30)17-5-2-3-6-18(17)21(22,23)24/h2-3,5-8,13,15,29H,4,9-12,14H2,1H3,(H,26,30)
InChIKeyPHPHMKYPRWXUFG-UHFFFAOYSA-N
XLogP3.25
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857933
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
2-fluoro-N-[6-[4-(2-methylpropyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857382
N-[6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857478
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
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46054113
(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
6-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 133486045
N-[6-[4-[(2,3-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 42857566
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857854

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide (CID 42857932) is N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is CC(O)CN1CCCN(c2ccc(NC(=O)c3ccccc3C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
The InChIKey is PHPHMKYPRWXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-15(29)14-27-9-4-10-28(12-11-27)19-8-7-16(13-25-19)26-20(30)17-5-2-3-6-18(17)21(22,23)24/h2-3,5-8,13,15,29H,4,9-12,14H2,1H3,(H,26,30).
What are the key properties of N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide?
N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide has a molecular weight of 422.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 42857932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).