N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C26H25F3N4O3 — CID 42857625

IUPACN-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)20-4-1-3-18(13-20)16-32-9-2-10-33(12-11-32)24-8-6-21(15-30-24)31-25(34)19-5-7-22-23(14-19)36-17-35-22/h1,3-8,13-15H,2,9-12,16-17H2,(H,31,34)
InChIKeyKCNHPGMNLLASHC-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.79
Rot. Bonds5

About N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42857625) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42857625
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC NameN-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)20-4-1-3-18(13-20)16-32-9-2-10-33(12-11-32)24-8-6-21(15-30-24)31-25(34)19-5-7-22-23(14-19)36-17-35-22/h1,3-8,13-15H,2,9-12,16-17H2,(H,31,34)
InChIKeyKCNHPGMNLLASHC-UHFFFAOYSA-N
XLogP4.79
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

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
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731
N-[6-[4-(2-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42857915
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42850096
N-(1,3-benzodioxol-5-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 18582674
1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-pyridinyl]-3-propan-2-ylurea
CID 113014280
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 42857625) is N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)CC2)nc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KCNHPGMNLLASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)20-4-1-3-18(13-20)16-32-9-2-10-33(12-11-32)24-8-6-21(15-30-24)31-25(34)19-5-7-22-23(14-19)36-17-35-22/h1,3-8,13-15H,2,9-12,16-17H2,(H,31,34).
What are the key properties of N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42857625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).