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

C28H31F3N4O3 — CID 46054141

IUPACN-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(CC(O)COCc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O3/c29-28(30,31)23-9-4-8-22(16-23)27(37)33-24-10-11-26(32-17-24)35-13-5-12-34(14-15-35)18-25(36)20-38-19-21-6-2-1-3-7-21/h1-4,6-11,16-17,25,36H,5,12-15,18-20H2,(H,33,37)
InChIKeyTUTZSZXZUUQYQF-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.44
Rot. Bonds9

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

N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 46054141) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID46054141
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC NameN-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(CC(O)COCc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O3/c29-28(30,31)23-9-4-8-22(16-23)27(37)33-24-10-11-26(32-17-24)35-13-5-12-34(14-15-35)18-25(36)20-38-19-21-6-2-1-3-7-21/h1-4,6-11,16-17,25,36H,5,12-15,18-20H2,(H,33,37)
InChIKeyTUTZSZXZUUQYQF-UHFFFAOYSA-N
XLogP4.44
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053857
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590
N-[6-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857933
4-tert-butyl-N-[6-[4-(2-hydroxy-3-methoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857854
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857015
N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42850057
N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857625
N-[6-[4-(2-hydroxybutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2-phenylacetamide
CID 42857905
1-phenoxy-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-ol
CID 74225377

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 46054141) is N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCCN(CC(O)COCc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is TUTZSZXZUUQYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c29-28(30,31)23-9-4-8-22(16-23)27(37)33-24-10-11-26(32-17-24)35-13-5-12-34(14-15-35)18-25(36)20-38-19-21-6-2-1-3-7-21/h1-4,6-11,16-17,25,36H,5,12-15,18-20H2,(H,33,37).
What are the key properties of N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.58 g/mol, XLogP of 4.44, 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-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).