N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H24F3N3O — CID 75431720

IUPACN-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)11-20-6-1-7-21(9-8-20)13(22)19-10-14(4-5-14)12-2-3-12/h12H,1-11H2,(H,19,22)
InChIKeyFLDLTHFXZAHRIF-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.46
Rot. Bonds4

About N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 75431720) has the molecular formula C15H24F3N3O and a molecular weight of 319.37 g/mol. Its IUPAC name is N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID75431720
Molecular FormulaC15H24F3N3O
Molecular Weight319.37 g/mol
Exact Mass319.19
IUPAC NameN-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H24F3N3O/c16-15(17,18)11-20-6-1-7-21(9-8-20)13(22)19-10-14(4-5-14)12-2-3-12/h12H,1-11H2,(H,19,22)
InChIKeyFLDLTHFXZAHRIF-UHFFFAOYSA-N
XLogP2.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 75431720) is N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is O=C(NCC1(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is FLDLTHFXZAHRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N3O/c16-15(17,18)11-20-6-1-7-21(9-8-20)13(22)19-10-14(4-5-14)12-2-3-12/h12H,1-11H2,(H,19,22).
What are the key properties of N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75431720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).