(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

C24H26ClF3N4S — CID 67548568

IUPAC(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Cn1c(-c2cccnc2)cnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H25F3N4S.ClH/c1-30-21(17-4-2-9-28-13-17)14-29-22(30)32-11-3-10-31-15-20-12-23(20,16-31)18-5-7-19(8-6-18)24(25,26)27;/h2,4-9,13-14,20H,3,10-12,15-16H2,1H3;1H/t20-,23+;/m0./s1
InChIKeySNBRHBQLZRIAFB-UULHHVIKSA-N
MW495.01 g/mol
LogP5.68
Rot. Bonds7

About (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride

(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (PubChem CID 67548568) has the molecular formula C24H26ClF3N4S and a molecular weight of 495.01 g/mol. Its IUPAC name is (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
PubChem CID67548568
Molecular FormulaC24H26ClF3N4S
Molecular Weight495.01 g/mol
Exact Mass494.15
IUPAC Name(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
SMILESCl.Cn1c(-c2cccnc2)cnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H25F3N4S.ClH/c1-30-21(17-4-2-9-28-13-17)14-29-22(30)32-11-3-10-31-15-20-12-23(20,16-31)18-5-7-19(8-6-18)24(25,26)27;/h2,4-9,13-14,20H,3,10-12,15-16H2,1H3;1H/t20-,23+;/m0./s1
InChIKeySNBRHBQLZRIAFB-UULHHVIKSA-N
XLogP5.68
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.01
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The IUPAC name of (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride (CID 67548568) is (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The canonical SMILES for (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is Cl.Cn1c(-c2cccnc2)cnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
The InChIKey is SNBRHBQLZRIAFB-UULHHVIKSA-N. The full InChI is InChI=1S/C24H25F3N4S.ClH/c1-30-21(17-4-2-9-28-13-17)14-29-22(30)32-11-3-10-31-15-20-12-23(20,16-31)18-5-7-19(8-6-18)24(25,26)27;/h2,4-9,13-14,20H,3,10-12,15-16H2,1H3;1H/t20-,23+;/m0./s1.
What are the key properties of (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride?
(1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride has a molecular weight of 495.01 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(1-methyl-5-pyridin-3-ylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride is sourced from PubChem (CID 67548568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).