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

C18H33F3N4O2 — CID 87003406

IUPACN-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)CC(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C18H33F3N4O2/c1-15(2)12-16(24-8-10-27-11-9-24)13-22-17(26)25-5-3-4-23(6-7-25)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,26)
InChIKeyQEWKRLDZABBNPG-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.01
Rot. Bonds6

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

N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87003406) has the molecular formula C18H33F3N4O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87003406
Molecular FormulaC18H33F3N4O2
Molecular Weight394.48 g/mol
Exact Mass394.26
IUPAC NameN-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)CC(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C18H33F3N4O2/c1-15(2)12-16(24-8-10-27-11-9-24)13-22-17(26)25-5-3-4-23(6-7-25)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,26)
InChIKeyQEWKRLDZABBNPG-UHFFFAOYSA-N
XLogP2.01
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87003406) is N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)CC(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1.
What is the InChIKey of N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is QEWKRLDZABBNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2/c1-15(2)12-16(24-8-10-27-11-9-24)13-22-17(26)25-5-3-4-23(6-7-25)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H,22,26).
What are the key properties of N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-morpholin-4-ylpentyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87003406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).