(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol

C22H26F3N3O — CID 175382791

IUPAC(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCN1CC(C)(C(O)(c2ccc(C(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIInChI=1S/C22H26F3N3O/c1-20(14-27(2)15-20)21(29,16-5-7-17(8-6-16)22(23,24)25)18-11-19(13-26-12-18)28-9-3-4-10-28/h5-8,11-13,29H,3-4,9-10,14-15H2,1-2H3
InChIKeyXNIRFRRKYHKIRI-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.89
Rot. Bonds4

About (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol

(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol (PubChem CID 175382791) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol
PubChem CID175382791
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol
SMILESCN1CC(C)(C(O)(c2ccc(C(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIInChI=1S/C22H26F3N3O/c1-20(14-27(2)15-20)21(29,16-5-7-17(8-6-16)22(23,24)25)18-11-19(13-26-12-18)28-9-3-4-10-28/h5-8,11-13,29H,3-4,9-10,14-15H2,1-2H3
InChIKeyXNIRFRRKYHKIRI-UHFFFAOYSA-N
XLogP3.89
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol (CID 175382791) is (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol is CN1CC(C)(C(O)(c2ccc(C(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1.
What is the InChIKey of (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is XNIRFRRKYHKIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-20(14-27(2)15-20)21(29,16-5-7-17(8-6-16)22(23,24)25)18-11-19(13-26-12-18)28-9-3-4-10-28/h5-8,11-13,29H,3-4,9-10,14-15H2,1-2H3.
What are the key properties of (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol?
(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 405.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 175382791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).