N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C16H27F3N4O — CID 87003146

IUPACN-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H27F3N4O/c17-16(18,19)12-21-6-1-7-23(11-10-21)15(24)20-13-4-8-22(9-5-13)14-2-3-14/h13-14H,1-12H2,(H,20,24)
InChIKeyWLXJFGAJZBSYQG-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.89
Rot. Bonds3

About N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87003146) has the molecular formula C16H27F3N4O and a molecular weight of 348.41 g/mol. Its IUPAC name is N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87003146
Molecular FormulaC16H27F3N4O
Molecular Weight348.41 g/mol
Exact Mass348.21
IUPAC NameN-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H27F3N4O/c17-16(18,19)12-21-6-1-7-23(11-10-21)15(24)20-13-4-8-22(9-5-13)14-2-3-14/h13-14H,1-12H2,(H,20,24)
InChIKeyWLXJFGAJZBSYQG-UHFFFAOYSA-N
XLogP1.89
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87003146) is N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is O=C(NC1CCN(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is WLXJFGAJZBSYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O/c17-16(18,19)12-21-6-1-7-23(11-10-21)15(24)20-13-4-8-22(9-5-13)14-2-3-14/h13-14H,1-12H2,(H,20,24).
What are the key properties of N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpiperidin-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87003146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).