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

C24H36F3N5O4 — CID 69007795

IUPAC[(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-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]2CCOCC2OC)C1
InChIInChI=1S/C24H36F3N5O4/c1-3-35-16-23(7-4-17(14-23)29-18-6-13-36-15-19(18)34-2)21(33)31-9-11-32(12-10-31)22-28-8-5-20(30-22)24(25,26)27/h5,8,17-19,29H,3-4,6-7,9-16H2,1-2H3/t17-,18-,19?,23+/m1/s1
InChIKeySAHDBVCZEYPMMQ-ZDZRBYDSSA-N
MW515.58 g/mol
LogP2.11
Rot. Bonds8

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

[(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 69007795) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is [(1S,3R)-1-(ethoxymethyl)-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-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID69007795
Molecular FormulaC24H36F3N5O4
Molecular Weight515.58 g/mol
Exact Mass515.27
IUPAC Name[(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-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]2CCOCC2OC)C1
InChIInChI=1S/C24H36F3N5O4/c1-3-35-16-23(7-4-17(14-23)29-18-6-13-36-15-19(18)34-2)21(33)31-9-11-32(12-10-31)22-28-8-5-20(30-22)24(25,26)27/h5,8,17-19,29H,3-4,6-7,9-16H2,1-2H3/t17-,18-,19?,23+/m1/s1
InChIKeySAHDBVCZEYPMMQ-ZDZRBYDSSA-N
XLogP2.11
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,3R)-1-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 69007795) is [(1S,3R)-1-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-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]2CCOCC2OC)C1.
What is the InChIKey of [(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is SAHDBVCZEYPMMQ-ZDZRBYDSSA-N. The full InChI is InChI=1S/C24H36F3N5O4/c1-3-35-16-23(7-4-17(14-23)29-18-6-13-36-15-19(18)34-2)21(33)31-9-11-32(12-10-31)22-28-8-5-20(30-22)24(25,26)27/h5,8,17-19,29H,3-4,6-7,9-16H2,1-2H3/t17-,18-,19?,23+/m1/s1.
What are the key properties of [(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 515.58 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-(ethoxymethyl)-3-[[(4R)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 69007795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).