4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

C18H20ClF3N2O2 — CID 167426720

IUPAC4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(Cl)ncc2C#C[C@H]2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N2O2/c19-16-9-15(24-13-3-5-14(25)6-4-13)12(10-23-16)2-1-11-7-8-26-17(11)18(20,21)22/h9-11,13-14,17,25H,3-8H2,(H,23,24)/t11-,13?,14?,17+/m0/s1
InChIKeyWXTCIHXFCWLYRT-NIUAORQVSA-N
MW388.82 g/mol
LogP3.77
Rot. Bonds2

About 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol

4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 167426720) has the molecular formula C18H20ClF3N2O2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
PubChem CID167426720
Molecular FormulaC18H20ClF3N2O2
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(Cl)ncc2C#C[C@H]2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C18H20ClF3N2O2/c19-16-9-15(24-13-3-5-14(25)6-4-13)12(10-23-16)2-1-11-7-8-26-17(11)18(20,21)22/h9-11,13-14,17,25H,3-8H2,(H,23,24)/t11-,13?,14?,17+/m0/s1
InChIKeyWXTCIHXFCWLYRT-NIUAORQVSA-N
XLogP3.77
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
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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Related Compounds

4-[(2-Chloro-5-iodo-4-pyridinyl)amino]-1-(trifluoromethyl)cyclohexan-1-ol
CID 167425650
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167425832
4-[[2-Chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426187
4-[[2-Chloro-5-[2-[1-(2,2-difluorocyclopropyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426557
1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
CID 167426621
[4-[[2-Chloro-5-[2-(3-fluorooxolan-3-yl)ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426629
1-[3-[2-[6-Chloro-4-[(4-hydroxycyclohexyl)methylamino]-3-pyridinyl]ethynyl]pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 167426655
trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426725
[4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexyl]methanol
CID 167426734
trans-(1S,3S)-3-[[2-chloro-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol
CID 167426781
2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 167426784
[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
CID 167427087

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol (CID 167426720) is 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(Cl)ncc2C#C[C@H]2CCO[C@H]2C(F)(F)F)CC1.
What is the InChIKey of 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is WXTCIHXFCWLYRT-NIUAORQVSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2/c19-16-9-15(24-13-3-5-14(25)6-4-13)12(10-23-16)2-1-11-7-8-26-17(11)18(20,21)22/h9-11,13-14,17,25H,3-8H2,(H,23,24)/t11-,13?,14?,17+/m0/s1.
What are the key properties of 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol?
4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 388.82 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[2-[(2R,3R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 167426720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).