[(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C26H39F3N4O3 — CID 59263086

IUPAC[(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC1COCCC1CN[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIInChI=1S/C26H39F3N4O3/c1-18(2)25(9-7-20(15-25)30-16-19-8-14-36-17-21(19)35-3)24(34)33-12-10-32(11-13-33)23-6-4-5-22(31-23)26(27,28)29/h4-6,18-21,30H,7-17H2,1-3H3/t19?,20-,21?,25+/m1/s1
InChIKeyBMHFPMYILZRMDJ-FTZALPFQSA-N
MW512.62 g/mol
LogP3.59
Rot. Bonds7

About [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 59263086) has the molecular formula C26H39F3N4O3 and a molecular weight of 512.62 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID59263086
Molecular FormulaC26H39F3N4O3
Molecular Weight512.62 g/mol
Exact Mass512.30
IUPAC Name[(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCOC1COCCC1CN[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1
InChIInChI=1S/C26H39F3N4O3/c1-18(2)25(9-7-20(15-25)30-16-19-8-14-36-17-21(19)35-3)24(34)33-12-10-32(11-13-33)23-6-4-5-22(31-23)26(27,28)29/h4-6,18-21,30H,7-17H2,1-3H3/t19?,20-,21?,25+/m1/s1
InChIKeyBMHFPMYILZRMDJ-FTZALPFQSA-N
XLogP3.59
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 59263086) is [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COC1COCCC1CN[C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)n3)CC2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is BMHFPMYILZRMDJ-FTZALPFQSA-N. The full InChI is InChI=1S/C26H39F3N4O3/c1-18(2)25(9-7-20(15-25)30-16-19-8-14-36-17-21(19)35-3)24(34)33-12-10-32(11-13-33)23-6-4-5-22(31-23)26(27,28)29/h4-6,18-21,30H,7-17H2,1-3H3/t19?,20-,21?,25+/m1/s1.
What are the key properties of [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 512.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(3-methoxyoxan-4-yl)methylamino]-1-propan-2-ylcyclopentyl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59263086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).