N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C17H31F3N4O2 — CID 87003325

IUPACN-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C17H31F3N4O2/c1-14(2)15(23-8-10-26-11-9-23)12-21-16(25)24-5-3-4-22(6-7-24)13-17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,25)
InChIKeyOWHNMTBVPBNYRH-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.62
Rot. Bonds5

About N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87003325) has the molecular formula C17H31F3N4O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87003325
Molecular FormulaC17H31F3N4O2
Molecular Weight380.46 g/mol
Exact Mass380.24
IUPAC NameN-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C17H31F3N4O2/c1-14(2)15(23-8-10-26-11-9-23)12-21-16(25)24-5-3-4-22(6-7-24)13-17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,25)
InChIKeyOWHNMTBVPBNYRH-UHFFFAOYSA-N
XLogP1.62
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87003325) is N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)C(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCOCC1.
What is the InChIKey of N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OWHNMTBVPBNYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2/c1-14(2)15(23-8-10-26-11-9-23)12-21-16(25)24-5-3-4-22(6-7-24)13-17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,25).
What are the key properties of N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 380.46 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-morpholin-4-ylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87003325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).