6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol

C16H22F3N3O2 — CID 70787399

IUPAC6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H22F3N3O2/c17-16(18,19)13-3-4-20-14(9-13)22-7-8-24-12-15(23,11-22)10-21-5-1-2-6-21/h3-4,9,23H,1-2,5-8,10-12H2
InChIKeyLJFFKANRANERAA-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.76
Rot. Bonds3

About 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol

6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol (PubChem CID 70787399) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol
PubChem CID70787399
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol
SMILESOC1(CN2CCCC2)COCCN(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C16H22F3N3O2/c17-16(18,19)13-3-4-20-14(9-13)22-7-8-24-12-15(23,11-22)10-21-5-1-2-6-21/h3-4,9,23H,1-2,5-8,10-12H2
InChIKeyLJFFKANRANERAA-UHFFFAOYSA-N
XLogP1.76
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol (CID 70787399) is 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol is OC1(CN2CCCC2)COCCN(c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol?
The InChIKey is LJFFKANRANERAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c17-16(18,19)13-3-4-20-14(9-13)22-7-8-24-12-15(23,11-22)10-21-5-1-2-6-21/h3-4,9,23H,1-2,5-8,10-12H2.
What are the key properties of 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol?
6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol has a molecular weight of 345.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidin-1-ylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70787399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).