trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol

C16H19F3N4O2S — CID 166434047

IUPACtrans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol
SMILES[H]N=S(=O)(c1ccccc1N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C16H19F3N4O2S/c17-16(18,19)26(20,25)15-4-2-1-3-12(15)22-13-7-11(8-14(13)24)9-23-6-5-21-10-23/h1-6,10-11,13-14,20,22,24H,7-9H2/t11?,13-,14-,26?/m1/s1
InChIKeyWGVNCUPSTRIRLW-SPILJQMESA-N
MW388.42 g/mol
LogP3.06
Rot. Bonds5

About trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol

trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol (PubChem CID 166434047) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol
PubChem CID166434047
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Nametrans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol
SMILES[H]N=S(=O)(c1ccccc1N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)C(F)(F)F
InChIInChI=1S/C16H19F3N4O2S/c17-16(18,19)26(20,25)15-4-2-1-3-12(15)22-13-7-11(8-14(13)24)9-23-6-5-21-10-23/h1-6,10-11,13-14,20,22,24H,7-9H2/t11?,13-,14-,26?/m1/s1
InChIKeyWGVNCUPSTRIRLW-SPILJQMESA-N
XLogP3.06
TPSA91.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol (CID 166434047) is trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol is [H]N=S(=O)(c1ccccc1N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)C(F)(F)F.
What is the InChIKey of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol?
The InChIKey is WGVNCUPSTRIRLW-SPILJQMESA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c17-16(18,19)26(20,25)15-4-2-1-3-12(15)22-13-7-11(8-14(13)24)9-23-6-5-21-10-23/h1-6,10-11,13-14,20,22,24H,7-9H2/t11?,13-,14-,26?/m1/s1.
What are the key properties of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol?
trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol has a molecular weight of 388.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[2-(trifluoromethylsulfonimidoyl)anilino]cyclopentan-1-ol is sourced from PubChem (CID 166434047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).