N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

C17H18F3N5O2 — CID 142622817

IUPACN-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(O)cn1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)12-2-5-15(22-10-12)24-6-1-7-25(9-8-24)16(27)23-14-4-3-13(26)11-21-14/h2-5,10-11,26H,1,6-9H2,(H,21,23,27)
InChIKeyJQAIIZZKLZWBED-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.95
Rot. Bonds2

About N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide

N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 142622817) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID142622817
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC NameN-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(O)cn1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H18F3N5O2/c18-17(19,20)12-2-5-15(22-10-12)24-6-1-7-25(9-8-24)16(27)23-14-4-3-13(26)11-21-14/h2-5,10-11,26H,1,6-9H2,(H,21,23,27)
InChIKeyJQAIIZZKLZWBED-UHFFFAOYSA-N
XLogP2.95
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 142622817) is N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(O)cn1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JQAIIZZKLZWBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c18-17(19,20)12-2-5-15(22-10-12)24-6-1-7-25(9-8-24)16(27)23-14-4-3-13(26)11-21-14/h2-5,10-11,26H,1,6-9H2,(H,21,23,27).
What are the key properties of N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 142622817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).