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ABJOZLCXXKFVSQ-UHFFFAOYSA-N

C16H22F3N3O — CID 145433457

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)15-20-13(12-5-3-11(10-23)4-6-12)9-14(21-15)22-7-1-2-8-22/h9,11-12,23H,1-8,10H2
InChIKeyABJOZLCXXKFVSQ-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.36
Rot. Bonds3

About ABJOZLCXXKFVSQ-UHFFFAOYSA-N

ABJOZLCXXKFVSQ-UHFFFAOYSA-N (PubChem CID 145433457) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is [4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]methanol.

Molecular Properties

Compound NameABJOZLCXXKFVSQ-UHFFFAOYSA-N
PubChem CID145433457
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name[4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]methanol
SMILESOCC1CCC(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)15-20-13(12-5-3-11(10-23)4-6-12)9-14(21-15)22-7-1-2-8-22/h9,11-12,23H,1-8,10H2
InChIKeyABJOZLCXXKFVSQ-UHFFFAOYSA-N
XLogP3.36
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ABJOZLCXXKFVSQ-UHFFFAOYSA-N?
The IUPAC name of ABJOZLCXXKFVSQ-UHFFFAOYSA-N (CID 145433457) is [4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]cyclohexyl]methanol.
What is the SMILES notation for ABJOZLCXXKFVSQ-UHFFFAOYSA-N?
The canonical SMILES for ABJOZLCXXKFVSQ-UHFFFAOYSA-N is OCC1CCC(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of ABJOZLCXXKFVSQ-UHFFFAOYSA-N?
The InChIKey is ABJOZLCXXKFVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)15-20-13(12-5-3-11(10-23)4-6-12)9-14(21-15)22-7-1-2-8-22/h9,11-12,23H,1-8,10H2.
What are the key properties of ABJOZLCXXKFVSQ-UHFFFAOYSA-N?
ABJOZLCXXKFVSQ-UHFFFAOYSA-N has a molecular weight of 329.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ABJOZLCXXKFVSQ-UHFFFAOYSA-N is sourced from PubChem (CID 145433457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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