N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C17H27F3N4O — CID 129007180

IUPACN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCCn1cc([C@H]2OCCC[C@@H]2NC2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C17H27F3N4O/c1-2-24-11-13(10-21-24)16-15(4-3-9-25-16)22-14-5-7-23(8-6-14)12-17(18,19)20/h10-11,14-16,22H,2-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyKDUGMWMNEAHZBX-JKSUJKDBSA-N
MW360.42 g/mol
LogP2.74
Rot. Bonds5

About N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 129007180) has the molecular formula C17H27F3N4O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID129007180
Molecular FormulaC17H27F3N4O
Molecular Weight360.42 g/mol
Exact Mass360.21
IUPAC NameN-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCCn1cc([C@H]2OCCC[C@@H]2NC2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C17H27F3N4O/c1-2-24-11-13(10-21-24)16-15(4-3-9-25-16)22-14-5-7-23(8-6-14)12-17(18,19)20/h10-11,14-16,22H,2-9,12H2,1H3/t15-,16+/m0/s1
InChIKeyKDUGMWMNEAHZBX-JKSUJKDBSA-N
XLogP2.74
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 129007180) is N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is CCn1cc([C@H]2OCCC[C@@H]2NC2CCN(CC(F)(F)F)CC2)cn1.
What is the InChIKey of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is KDUGMWMNEAHZBX-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H27F3N4O/c1-2-24-11-13(10-21-24)16-15(4-3-9-25-16)22-14-5-7-23(8-6-14)12-17(18,19)20/h10-11,14-16,22H,2-9,12H2,1H3/t15-,16+/m0/s1.
What are the key properties of N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 360.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 129007180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).