N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C17H31F3N4O — CID 87003308

IUPACN-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C17H31F3N4O/c1-14(2)12-22-8-4-15(5-9-22)21-16(25)24-7-3-6-23(10-11-24)13-17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,25)
InChIKeyVUCVRUDIRHQEBZ-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.39
Rot. Bonds4

About N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 87003308) has the molecular formula C17H31F3N4O and a molecular weight of 364.46 g/mol. Its IUPAC name is N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID87003308
Molecular FormulaC17H31F3N4O
Molecular Weight364.46 g/mol
Exact Mass364.24
IUPAC NameN-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C17H31F3N4O/c1-14(2)12-22-8-4-15(5-9-22)21-16(25)24-7-3-6-23(10-11-24)13-17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,25)
InChIKeyVUCVRUDIRHQEBZ-UHFFFAOYSA-N
XLogP2.39
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 87003308) is N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)CN1CCC(NC(=O)N2CCCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VUCVRUDIRHQEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O/c1-14(2)12-22-8-4-15(5-9-22)21-16(25)24-7-3-6-23(10-11-24)13-17(18,19)20/h14-15H,3-13H2,1-2H3,(H,21,25).
What are the key properties of N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 364.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropyl)piperidin-4-yl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87003308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).