[(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

C23H31F3N2O3 — CID 11178180

IUPAC[(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(O)CC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-15(2)22(8-5-18(12-22)27-9-6-19(29)7-10-27)21(30)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-4,11,15,18-19,29H,5-10,12-14H2,1-2H3/t18-,22+/m1/s1
InChIKeyABYMDUNVZCNFQS-GCJKJVERSA-N
MW440.51 g/mol
LogP4.04
Rot. Bonds3

About [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

[(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (PubChem CID 11178180) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
PubChem CID11178180
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name[(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(O)CC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-15(2)22(8-5-18(12-22)27-9-6-19(29)7-10-27)21(30)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-4,11,15,18-19,29H,5-10,12-14H2,1-2H3/t18-,22+/m1/s1
InChIKeyABYMDUNVZCNFQS-GCJKJVERSA-N
XLogP4.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The IUPAC name of [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (CID 11178180) is [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(O)CC2)C1.
What is the InChIKey of [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The InChIKey is ABYMDUNVZCNFQS-GCJKJVERSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-15(2)22(8-5-18(12-22)27-9-6-19(29)7-10-27)21(30)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-4,11,15,18-19,29H,5-10,12-14H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
[(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone has a molecular weight of 440.51 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(4-hydroxypiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is sourced from PubChem (CID 11178180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).