N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide

C17H18F3N5O — CID 2811904

IUPACN-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)14-7-8-21-15(23-14)24-9-4-10-25(12-11-24)16(26)22-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,22,26)
InChIKeyOHKDLIDYKVUJJN-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.24
Rot. Bonds2

About N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide

N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide (PubChem CID 2811904) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide
PubChem CID2811904
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC NameN-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)14-7-8-21-15(23-14)24-9-4-10-25(12-11-24)16(26)22-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,22,26)
InChIKeyOHKDLIDYKVUJJN-UHFFFAOYSA-N
XLogP3.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide (CID 2811904) is N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccccc1)N1CCCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is OHKDLIDYKVUJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)14-7-8-21-15(23-14)24-9-4-10-25(12-11-24)16(26)22-13-5-2-1-3-6-13/h1-3,5-8H,4,9-12H2,(H,22,26).
What are the key properties of N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide?
N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 365.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2811904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).