N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C19H35F3N4O2 — CID 78887119

IUPACN-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCC(CC)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C19H35F3N4O2/c1-3-16(4-2)17(25-10-12-28-13-11-25)14-23-18(27)26-7-5-6-24(8-9-26)15-19(20,21)22/h16-17H,3-15H2,1-2H3,(H,23,27)
InChIKeyJMAWDWKXJADCEZ-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.40
Rot. Bonds7

About N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78887119) has the molecular formula C19H35F3N4O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78887119
Molecular FormulaC19H35F3N4O2
Molecular Weight408.51 g/mol
Exact Mass408.27
IUPAC NameN-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCC(CC)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C19H35F3N4O2/c1-3-16(4-2)17(25-10-12-28-13-11-25)14-23-18(27)26-7-5-6-24(8-9-26)15-19(20,21)22/h16-17H,3-15H2,1-2H3,(H,23,27)
InChIKeyJMAWDWKXJADCEZ-UHFFFAOYSA-N
XLogP2.40
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78887119) is N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CCC(CC)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1.
What is the InChIKey of N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is JMAWDWKXJADCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N4O2/c1-3-16(4-2)17(25-10-12-28-13-11-25)14-23-18(27)26-7-5-6-24(8-9-26)15-19(20,21)22/h16-17H,3-15H2,1-2H3,(H,23,27).
What are the key properties of N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78887119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).