[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C19H22ClF3N2O2 — CID 167427087

IUPAC[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C19H22ClF3N2O2/c1-18(12-26)5-7-25(8-6-18)15-10-16(20)24-11-14(15)3-2-13-4-9-27-17(13)19(21,22)23/h10-11,13,17,26H,4-9,12H2,1H3/t13?,17-/m1/s1
InChIKeyZYEVRGJYMLBLAJ-LRHAYUFXSA-N
MW402.84 g/mol
LogP3.65
Rot. Bonds2

About [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167427087) has the molecular formula C19H22ClF3N2O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167427087
Molecular FormulaC19H22ClF3N2O2
Molecular Weight402.84 g/mol
Exact Mass402.13
IUPAC Name[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C19H22ClF3N2O2/c1-18(12-26)5-7-25(8-6-18)15-10-16(20)24-11-14(15)3-2-13-4-9-27-17(13)19(21,22)23/h10-11,13,17,26H,4-9,12H2,1H3/t13?,17-/m1/s1
InChIKeyZYEVRGJYMLBLAJ-LRHAYUFXSA-N
XLogP3.65
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167427087) is [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is ZYEVRGJYMLBLAJ-LRHAYUFXSA-N. The full InChI is InChI=1S/C19H22ClF3N2O2/c1-18(12-26)5-7-25(8-6-18)15-10-16(20)24-11-14(15)3-2-13-4-9-27-17(13)19(21,22)23/h10-11,13,17,26H,4-9,12H2,1H3/t13?,17-/m1/s1.
What are the key properties of [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 402.84 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167427087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).