2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine

C21H27ClF3N3O — CID 167426784

IUPAC2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C21H27ClF3N3O/c1-27(2)9-5-15-6-10-28(11-7-15)18-13-19(22)26-14-17(18)4-3-16-8-12-29-20(16)21(23,24)25/h13-16,20H,5-12H2,1-2H3/t16?,20-/m1/s1
InChIKeyNHTRWSYLHLGZNC-OTOKDRCRSA-N
MW429.91 g/mol
LogP4.22
Rot. Bonds4

About 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine

2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine (PubChem CID 167426784) has the molecular formula C21H27ClF3N3O and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
PubChem CID167426784
Molecular FormulaC21H27ClF3N3O
Molecular Weight429.91 g/mol
Exact Mass429.18
IUPAC Name2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C21H27ClF3N3O/c1-27(2)9-5-15-6-10-28(11-7-15)18-13-19(22)26-14-17(18)4-3-16-8-12-29-20(16)21(23,24)25/h13-16,20H,5-12H2,1-2H3/t16?,20-/m1/s1
InChIKeyNHTRWSYLHLGZNC-OTOKDRCRSA-N
XLogP4.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
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

2-chloro-N-(morpholin-2-ylmethyl)-5-(trifluoromethyl)pyridin-4-amine
CID 89907421
2-Chloro-5-(trifluoromethyl)-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 118008445
4-[4-(3-Methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine
CID 134579757
5-chloro-4-[1-[(4-ethyloxan-4-yl)methyl]-3-fluoro-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285744
5-chloro-4-[5-chloro-3-fluoro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285745
5-chloro-2-fluoro-4-[3-fluoro-1-[(4-methyloxan-4-yl)methyl]-2H-pyridin-6-yl]pyridine
CID 141285750
5-chloro-2-fluoro-4-[1-[(4-fluorooxan-4-yl)methyl]-2H-pyridin-6-yl]pyridine
CID 141285754
5-chloro-2-fluoro-4-[3-fluoro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]pyridine
CID 141285764
5-chloro-4-[1-[(2,2-dimethyloxan-4-yl)methyl]-3-fluoro-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285765
5-chloro-4-[3,5-dichloro-1-(oxan-4-ylmethyl)-2H-pyridin-6-yl]-2-fluoropyridine
CID 141285775
5-chloro-2-fluoro-4-[1-(oxan-4-ylmethyl)-3-(trifluoromethyl)-2H-pyridin-6-yl]pyridine
CID 141285788
6-(5-chloro-2-fluoro-4-pyridinyl)-5-methyl-1-(oxan-4-ylmethyl)-2H-pyrazine
CID 141286298

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine (CID 167426784) is 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine is CN(C)CCC1CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine?
The InChIKey is NHTRWSYLHLGZNC-OTOKDRCRSA-N. The full InChI is InChI=1S/C21H27ClF3N3O/c1-27(2)9-5-15-6-10-28(11-7-15)18-13-19(22)26-14-17(18)4-3-16-8-12-29-20(16)21(23,24)25/h13-16,20H,5-12H2,1-2H3/t16?,20-/m1/s1.
What are the key properties of 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine?
2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine has a molecular weight of 429.91 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]piperidin-4-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 167426784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).