(1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C19H22F3N3S — CID 12001272

IUPAC(1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1ccnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3N3S/c1-24-9-7-23-17(24)26-10-2-8-25-12-16-11-18(16,13-25)14-3-5-15(6-4-14)19(20,21)22/h3-7,9,16H,2,8,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyCLHWXUGJWBUKDQ-FUHWJXTLSA-N
MW381.47 g/mol
LogP4.19
Rot. Bonds6

About (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 12001272) has the molecular formula C19H22F3N3S and a molecular weight of 381.47 g/mol. Its IUPAC name is (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID12001272
Molecular FormulaC19H22F3N3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name(1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESCn1ccnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H22F3N3S/c1-24-9-7-23-17(24)26-10-2-8-25-12-16-11-18(16,13-25)14-3-5-15(6-4-14)19(20,21)22/h3-7,9,16H,2,8,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyCLHWXUGJWBUKDQ-FUHWJXTLSA-N
XLogP4.19
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 12001272) is (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1ccnc1SCCCN1C[C@@H]2C[C@]2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is CLHWXUGJWBUKDQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H22F3N3S/c1-24-9-7-23-17(24)26-10-2-8-25-12-16-11-18(16,13-25)14-3-5-15(6-4-14)19(20,21)22/h3-7,9,16H,2,8,10-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 381.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(1-methylimidazol-2-yl)sulfanylpropyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 12001272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).