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

C16H29F3N4O — CID 78892006

IUPACN-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(CN1CCCCC1)NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O/c1-14(12-21-6-3-2-4-7-21)20-15(24)23-9-5-8-22(10-11-23)13-16(17,18)19/h14H,2-13H2,1H3,(H,20,24)
InChIKeyVAFKMORUDKCJGQ-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.14
Rot. Bonds4

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

N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78892006) has the molecular formula C16H29F3N4O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78892006
Molecular FormulaC16H29F3N4O
Molecular Weight350.43 g/mol
Exact Mass350.23
IUPAC NameN-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(CN1CCCCC1)NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H29F3N4O/c1-14(12-21-6-3-2-4-7-21)20-15(24)23-9-5-8-22(10-11-23)13-16(17,18)19/h14H,2-13H2,1H3,(H,20,24)
InChIKeyVAFKMORUDKCJGQ-UHFFFAOYSA-N
XLogP2.14
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78892006) is N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(CN1CCCCC1)NC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VAFKMORUDKCJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O/c1-14(12-21-6-3-2-4-7-21)20-15(24)23-9-5-8-22(10-11-23)13-16(17,18)19/h14H,2-13H2,1H3,(H,20,24).
What are the key properties of N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-piperidin-1-ylpropan-2-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78892006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).