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

C21H27ClF3N3O — CID 167426621

IUPAC1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(C)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C21H27ClF3N3O/c1-20(14-27(2)3)7-9-28(10-8-20)17-12-18(22)26-13-16(17)5-4-15-6-11-29-19(15)21(23,24)25/h12-13,15,19H,6-11,14H2,1-3H3/t15?,19-/m1/s1
InChIKeyLTNKZNXPLZHKBP-XCWJXAQQSA-N
MW429.91 g/mol
LogP4.22
Rot. Bonds3

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

1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 167426621) has the molecular formula C21H27ClF3N3O and a molecular weight of 429.91 g/mol. Its IUPAC name is 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
PubChem CID167426621
Molecular FormulaC21H27ClF3N3O
Molecular Weight429.91 g/mol
Exact Mass429.18
IUPAC Name1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(C)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1
InChIInChI=1S/C21H27ClF3N3O/c1-20(14-27(2)3)7-9-28(10-8-20)17-12-18(22)26-13-16(17)5-4-15-6-11-29-19(15)21(23,24)25/h12-13,15,19H,6-11,14H2,1-3H3/t15?,19-/m1/s1
InChIKeyLTNKZNXPLZHKBP-XCWJXAQQSA-N
XLogP4.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine (CID 167426621) is 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine is CN(C)CC1(C)CCN(c2cc(Cl)ncc2C#CC2CCO[C@H]2C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is LTNKZNXPLZHKBP-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H27ClF3N3O/c1-20(14-27(2)3)7-9-28(10-8-20)17-12-18(22)26-13-16(17)5-4-15-6-11-29-19(15)21(23,24)25/h12-13,15,19H,6-11,14H2,1-3H3/t15?,19-/m1/s1.
What are the key properties of 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine?
1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 429.91 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-5-[2-[(2R)-2-(trifluoromethyl)oxolan-3-yl]ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 167426621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).