benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

C26H25F3N4O3 — CID 46053261

IUPACbenzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESO=C(Nc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)21-9-4-8-20(16-21)24(34)31-22-10-11-23(30-17-22)32-12-5-13-33(15-14-32)25(35)36-18-19-6-2-1-3-7-19/h1-4,6-11,16-17H,5,12-15,18H2,(H,31,34)
InChIKeyWALHDLPATRECPP-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.20
Rot. Bonds5

About benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate

benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 46053261) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID46053261
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Namebenzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESO=C(Nc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N4O3/c27-26(28,29)21-9-4-8-20(16-21)24(34)31-22-10-11-23(30-17-22)32-12-5-13-33(15-14-32)25(35)36-18-19-6-2-1-3-7-19/h1-4,6-11,16-17H,5,12-15,18H2,(H,31,34)
InChIKeyWALHDLPATRECPP-UHFFFAOYSA-N
XLogP5.20
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857015
N-[6-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46054141
N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42850057
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-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885
benzyl 4-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053420
ethyl 4-[5-[(3-methylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014225
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
3-methoxy-N-[6-[4-(2-phenylacetyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053043

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 46053261) is benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is O=C(Nc1ccc(N2CCCN(C(=O)OCc3ccccc3)CC2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is WALHDLPATRECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c27-26(28,29)21-9-4-8-20(16-21)24(34)31-22-10-11-23(30-17-22)32-12-5-13-33(15-14-32)25(35)36-18-19-6-2-1-3-7-19/h1-4,6-11,16-17H,5,12-15,18H2,(H,31,34).
What are the key properties of benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 46053261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).