[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C21H28F3N5O2 — CID 71052749

IUPAC[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC=C(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C21H28F3N5O2/c1-14-13-31-11-5-17(14)26-16-3-2-15(12-16)19(30)28-7-9-29(10-8-28)20-25-6-4-18(27-20)21(22,23)24/h2,4,6,14,16-17,26H,3,5,7-13H2,1H3/t14?,16-,17?/m1/s1
InChIKeyUGOQWAXANGUGFF-ARWYELJZSA-N
MW439.48 g/mol
LogP2.25
Rot. Bonds4

About [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 71052749) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID71052749
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCC1COCCC1N[C@@H]1CC=C(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C21H28F3N5O2/c1-14-13-31-11-5-17(14)26-16-3-2-15(12-16)19(30)28-7-9-29(10-8-28)20-25-6-4-18(27-20)21(22,23)24/h2,4,6,14,16-17,26H,3,5,7-13H2,1H3/t14?,16-,17?/m1/s1
InChIKeyUGOQWAXANGUGFF-ARWYELJZSA-N
XLogP2.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 71052749) is [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC1COCCC1N[C@@H]1CC=C(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is UGOQWAXANGUGFF-ARWYELJZSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-14-13-31-11-5-17(14)26-16-3-2-15(12-16)19(30)28-7-9-29(10-8-28)20-25-6-4-18(27-20)21(22,23)24/h2,4,6,14,16-17,26H,3,5,7-13H2,1H3/t14?,16-,17?/m1/s1.
What are the key properties of [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 439.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3-methyloxan-4-yl)amino]cyclopenten-1-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 71052749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).