[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

C19H30F3N5O — CID 86905543

IUPAC[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCCn1cc(CN2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cn1
InChIInChI=1S/C19H30F3N5O/c1-2-27-14-16(12-23-27)13-24-6-3-7-26(11-10-24)18(28)17-4-8-25(9-5-17)15-19(20,21)22/h12,14,17H,2-11,13,15H2,1H3
InChIKeyDXEUBOJETGQCJX-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.21
Rot. Bonds5

About [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone

[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (PubChem CID 86905543) has the molecular formula C19H30F3N5O and a molecular weight of 401.48 g/mol. Its IUPAC name is [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
PubChem CID86905543
Molecular FormulaC19H30F3N5O
Molecular Weight401.48 g/mol
Exact Mass401.24
IUPAC Name[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
SMILESCCn1cc(CN2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cn1
InChIInChI=1S/C19H30F3N5O/c1-2-27-14-16(12-23-27)13-24-6-3-7-26(11-10-24)18(28)17-4-8-25(9-5-17)15-19(20,21)22/h12,14,17H,2-11,13,15H2,1H3
InChIKeyDXEUBOJETGQCJX-UHFFFAOYSA-N
XLogP2.21
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone (CID 86905543) is [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is CCn1cc(CN2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)CC2)cn1.
What is the InChIKey of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
The InChIKey is DXEUBOJETGQCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5O/c1-2-27-14-16(12-23-27)13-24-6-3-7-26(11-10-24)18(28)17-4-8-25(9-5-17)15-19(20,21)22/h12,14,17H,2-11,13,15H2,1H3.
What are the key properties of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone?
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone has a molecular weight of 401.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 86905543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).