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

C24H24F3N5O — CID 46053857

IUPACN-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N5O/c25-24(26,27)20-4-1-3-19(15-20)23(33)30-21-5-6-22(29-16-21)32-12-2-11-31(13-14-32)17-18-7-9-28-10-8-18/h1,3-10,15-16H,2,11-14,17H2,(H,30,33)
InChIKeyBYDSQSPTPYKAKC-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.46
Rot. Bonds5

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

N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 46053857) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID46053857
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC NameN-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H24F3N5O/c25-24(26,27)20-4-1-3-19(15-20)23(33)30-21-5-6-22(29-16-21)32-12-2-11-31(13-14-32)17-18-7-9-28-10-8-18/h1,3-10,15-16H,2,11-14,17H2,(H,30,33)
InChIKeyBYDSQSPTPYKAKC-UHFFFAOYSA-N
XLogP4.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(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-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053951
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857423
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-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857015
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42850057
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 46053857) is N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is O=C(Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BYDSQSPTPYKAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c25-24(26,27)20-4-1-3-19(15-20)23(33)30-21-5-6-22(29-16-21)32-12-2-11-31(13-14-32)17-18-7-9-28-10-8-18/h1,3-10,15-16H,2,11-14,17H2,(H,30,33).
What are the key properties of N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 455.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46053857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).