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

C18H17F5N4O — CID 2815600

IUPACN-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F5N4O/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28)
InChIKeyGFZKBGLOKNXWIQ-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.12
Rot. Bonds2

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

N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (PubChem CID 2815600) has the molecular formula C18H17F5N4O and a molecular weight of 400.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
PubChem CID2815600
Molecular FormulaC18H17F5N4O
Molecular Weight400.35 g/mol
Exact Mass400.13
IUPAC NameN-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H17F5N4O/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28)
InChIKeyGFZKBGLOKNXWIQ-UHFFFAOYSA-N
XLogP4.12
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide (CID 2815600) is N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GFZKBGLOKNXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O/c19-13-3-4-15(14(20)10-13)25-17(28)27-7-1-6-26(8-9-27)16-5-2-12(11-24-16)18(21,22)23/h2-5,10-11H,1,6-9H2,(H,25,28).
What are the key properties of N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide?
N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide has a molecular weight of 400.35 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2815600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).