trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol

C18H18F3N5O — CID 146113061

IUPACtrans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2ccnc2)C[C@H]1Nc1ncnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-3-1-2-12-16(13)23-9-24-17(12)25-14-6-11(7-15(14)27)8-26-5-4-22-10-26/h1-5,9-11,14-15,27H,6-8H2,(H,23,24,25)/t11?,14-,15-/m1/s1
InChIKeyXBHMWUJPMUONGI-PJYWTSEFSA-N
MW377.37 g/mol
LogP3.10
Rot. Bonds4

About trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol

trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol (PubChem CID 146113061) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol
PubChem CID146113061
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Nametrans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2ccnc2)C[C@H]1Nc1ncnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C18H18F3N5O/c19-18(20,21)13-3-1-2-12-16(13)23-9-24-17(12)25-14-6-11(7-15(14)27)8-26-5-4-22-10-26/h1-5,9-11,14-15,27H,6-8H2,(H,23,24,25)/t11?,14-,15-/m1/s1
InChIKeyXBHMWUJPMUONGI-PJYWTSEFSA-N
XLogP3.10
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol (CID 146113061) is trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol is O[C@@H]1CC(Cn2ccnc2)C[C@H]1Nc1ncnc2c(C(F)(F)F)cccc12.
What is the InChIKey of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is XBHMWUJPMUONGI-PJYWTSEFSA-N. The full InChI is InChI=1S/C18H18F3N5O/c19-18(20,21)13-3-1-2-12-16(13)23-9-24-17(12)25-14-6-11(7-15(14)27)8-26-5-4-22-10-26/h1-5,9-11,14-15,27H,6-8H2,(H,23,24,25)/t11?,14-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol?
trans-(1R,2R)-4-(imidazol-1-ylmethyl)-2-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 377.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 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-[[8-(trifluoromethyl)quinazolin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 146113061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).