[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C23H34F3N5O3 — CID 69004114

IUPAC[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](N[C@H]2CCCCO2)C1
InChIInChI=1S/C23H34F3N5O3/c1-2-33-16-22(8-6-17(15-22)28-19-5-3-4-14-34-19)20(32)30-10-12-31(13-11-30)21-27-9-7-18(29-21)23(24,25)26/h7,9,17,19,28H,2-6,8,10-16H2,1H3/t17-,19-,22+/m1/s1
InChIKeyJXBKTXVOHBADHU-JUXOCIIHSA-N
MW485.55 g/mol
LogP2.84
Rot. Bonds7

About [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 69004114) has the molecular formula C23H34F3N5O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID69004114
Molecular FormulaC23H34F3N5O3
Molecular Weight485.55 g/mol
Exact Mass485.26
IUPAC Name[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](N[C@H]2CCCCO2)C1
InChIInChI=1S/C23H34F3N5O3/c1-2-33-16-22(8-6-17(15-22)28-19-5-3-4-14-34-19)20(32)30-10-12-31(13-11-30)21-27-9-7-18(29-21)23(24,25)26/h7,9,17,19,28H,2-6,8,10-16H2,1H3/t17-,19-,22+/m1/s1
InChIKeyJXBKTXVOHBADHU-JUXOCIIHSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 69004114) is [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](N[C@H]2CCCCO2)C1.
What is the InChIKey of [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is JXBKTXVOHBADHU-JUXOCIIHSA-N. The full InChI is InChI=1S/C23H34F3N5O3/c1-2-33-16-22(8-6-17(15-22)28-19-5-3-4-14-34-19)20(32)30-10-12-31(13-11-30)21-27-9-7-18(29-21)23(24,25)26/h7,9,17,19,28H,2-6,8,10-16H2,1H3/t17-,19-,22+/m1/s1.
What are the key properties of [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 485.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(ethoxymethyl)-3-[[(2R)-oxan-2-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 69004114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).