[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C26H37F3N2O2 — CID 11634118

IUPAC[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H37F3N2O2/c1-18(2)25(11-6-23(17-25)30-22-9-14-33-15-10-22)24(32)31-12-7-19(8-13-31)20-4-3-5-21(16-20)26(27,28)29/h3-5,16,18-19,22-23,30H,6-15,17H2,1-2H3/t23-,25+/m1/s1
InChIKeyUQYSHOUYFRUTGL-NOZRDPDXSA-N
MW466.59 g/mol
LogP5.37
Rot. Bonds5

About [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 11634118) has the molecular formula C26H37F3N2O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID11634118
Molecular FormulaC26H37F3N2O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Name[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H37F3N2O2/c1-18(2)25(11-6-23(17-25)30-22-9-14-33-15-10-22)24(32)31-12-7-19(8-13-31)20-4-3-5-21(16-20)26(27,28)29/h3-5,16,18-19,22-23,30H,6-15,17H2,1-2H3/t23-,25+/m1/s1
InChIKeyUQYSHOUYFRUTGL-NOZRDPDXSA-N
XLogP5.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 11634118) is [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCC(c3cccc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is UQYSHOUYFRUTGL-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H37F3N2O2/c1-18(2)25(11-6-23(17-25)30-22-9-14-33-15-10-22)24(32)31-12-7-19(8-13-31)20-4-3-5-21(16-20)26(27,28)29/h3-5,16,18-19,22-23,30H,6-15,17H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 466.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11634118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).