4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol

C21H23F3N2O — CID 90395373

IUPAC4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol
SMILESOC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)15-3-1-2-13(10-15)19-9-4-14(12-25-19)18-11-20(18)26-16-5-7-17(27)8-6-16/h1-4,9-10,12,16-18,20,26-27H,5-8,11H2/t16?,17?,18-,20+/m1/s1
InChIKeyRDWRYLVZMRPAAI-ZZVGESKWSA-N
MW376.42 g/mol
LogP4.52
Rot. Bonds4

About 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol

4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol (PubChem CID 90395373) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol
PubChem CID90395373
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol
SMILESOC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C21H23F3N2O/c22-21(23,24)15-3-1-2-13(10-15)19-9-4-14(12-25-19)18-11-20(18)26-16-5-7-17(27)8-6-16/h1-4,9-10,12,16-18,20,26-27H,5-8,11H2/t16?,17?,18-,20+/m1/s1
InChIKeyRDWRYLVZMRPAAI-ZZVGESKWSA-N
XLogP4.52
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol (CID 90395373) is 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol is OC1CCC(N[C@H]2C[C@@H]2c2ccc(-c3cccc(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol?
The InChIKey is RDWRYLVZMRPAAI-ZZVGESKWSA-N. The full InChI is InChI=1S/C21H23F3N2O/c22-21(23,24)15-3-1-2-13(10-15)19-9-4-14(12-25-19)18-11-20(18)26-16-5-7-17(27)8-6-16/h1-4,9-10,12,16-18,20,26-27H,5-8,11H2/t16?,17?,18-,20+/m1/s1.
What are the key properties of 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol?
4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol has a molecular weight of 376.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 90395373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).