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

C23H34F3N5O4 — CID 69006360

IUPAC[(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](N[C@@H]2CCOCC2OC)C1
InChIInChI=1S/C23H34F3N5O4/c1-33-15-22(6-3-16(13-22)28-17-5-12-35-14-18(17)34-2)20(32)30-8-10-31(11-9-30)21-27-7-4-19(29-21)23(24,25)26/h4,7,16-18,28H,3,5-6,8-15H2,1-2H3/t16-,17-,18?,22+/m1/s1
InChIKeyXASWMLZWMXMIFE-BJVXHXQFSA-N
MW501.55 g/mol
LogP1.72
Rot. Bonds7

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

[(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 69006360) has the molecular formula C23H34F3N5O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID69006360
Molecular FormulaC23H34F3N5O4
Molecular Weight501.55 g/mol
Exact Mass501.26
IUPAC Name[(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](N[C@@H]2CCOCC2OC)C1
InChIInChI=1S/C23H34F3N5O4/c1-33-15-22(6-3-16(13-22)28-17-5-12-35-14-18(17)34-2)20(32)30-8-10-31(11-9-30)21-27-7-4-19(29-21)23(24,25)26/h4,7,16-18,28H,3,5-6,8-15H2,1-2H3/t16-,17-,18?,22+/m1/s1
InChIKeyXASWMLZWMXMIFE-BJVXHXQFSA-N
XLogP1.72
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-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-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 69006360) is [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is COC[C@]1(C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)CC[C@@H](N[C@@H]2CCOCC2OC)C1.
What is the InChIKey of [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is XASWMLZWMXMIFE-BJVXHXQFSA-N. The full InChI is InChI=1S/C23H34F3N5O4/c1-33-15-22(6-3-16(13-22)28-17-5-12-35-14-18(17)34-2)20(32)30-8-10-31(11-9-30)21-27-7-4-19(29-21)23(24,25)26/h4,7,16-18,28H,3,5-6,8-15H2,1-2H3/t16-,17-,18?,22+/m1/s1.
What are the key properties of [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 501.55 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(methoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 69006360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).