(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

C16H23F3N4O2 — CID 95712864

IUPAC(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
SMILESOC[C@@]1(O)CCCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2/t15-/m1/s1
InChIKeyGBZYJJQOZBCMMW-OAHLLOKOSA-N
MW360.38 g/mol
LogP1.81
Rot. Bonds3

About (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol (PubChem CID 95712864) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
PubChem CID95712864
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
SMILESOC[C@@]1(O)CCCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2/t15-/m1/s1
InChIKeyGBZYJJQOZBCMMW-OAHLLOKOSA-N
XLogP1.81
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol with MolForge

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Related Compounds

[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135097878
4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563772
(3S)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine
CID 125441360
2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
(3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride
CID 171339761
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 56904604
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688
2-pyrrolidin-1-yl-6-(trifluoromethyl)pyridin-4-amine
CID 137449340
4-pyrimidin-5-yl-2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidine
CID 56859877
1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol
CID 133397942
4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563797
1-[4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-yl]azepane
CID 44824519

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The IUPAC name of (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol (CID 95712864) is (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol.
What is the SMILES notation for (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The canonical SMILES for (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol is OC[C@@]1(O)CCCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1.
What is the InChIKey of (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The InChIKey is GBZYJJQOZBCMMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2/t15-/m1/s1.
What are the key properties of (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol has a molecular weight of 360.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol is sourced from PubChem (CID 95712864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).