ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate

C31H37F3N2O5 — CID 11215294

IUPACethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)([C@H](C)O)C3)CC2)c1
InChIInChI=1S/C31H37F3N2O5/c1-3-40-28(38)23-6-4-5-22(15-23)21-10-13-35(14-11-21)26-9-12-30(17-26,20(2)37)29(39)36-18-24-16-25(31(32,33)34)7-8-27(24)41-19-36/h4-8,15-16,20-21,26,37H,3,9-14,17-19H2,1-2H3/t20-,26+,30-/m0/s1
InChIKeyWTGALYHJQZVFEH-AQDMSIBGSA-N
MW574.64 g/mol
LogP5.36
Rot. Bonds6

About ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate

ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate (PubChem CID 11215294) has the molecular formula C31H37F3N2O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
PubChem CID11215294
Molecular FormulaC31H37F3N2O5
Molecular Weight574.64 g/mol
Exact Mass574.27
IUPAC Nameethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)([C@H](C)O)C3)CC2)c1
InChIInChI=1S/C31H37F3N2O5/c1-3-40-28(38)23-6-4-5-22(15-23)21-10-13-35(14-11-21)26-9-12-30(17-26,20(2)37)29(39)36-18-24-16-25(31(32,33)34)7-8-27(24)41-19-36/h4-8,15-16,20-21,26,37H,3,9-14,17-19H2,1-2H3/t20-,26+,30-/m0/s1
InChIKeyWTGALYHJQZVFEH-AQDMSIBGSA-N
XLogP5.36
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The IUPAC name of ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate (CID 11215294) is ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The canonical SMILES for ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate is CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)([C@H](C)O)C3)CC2)c1.
What is the InChIKey of ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The InChIKey is WTGALYHJQZVFEH-AQDMSIBGSA-N. The full InChI is InChI=1S/C31H37F3N2O5/c1-3-40-28(38)23-6-4-5-22(15-23)21-10-13-35(14-11-21)26-9-12-30(17-26,20(2)37)29(39)36-18-24-16-25(31(32,33)34)7-8-27(24)41-19-36/h4-8,15-16,20-21,26,37H,3,9-14,17-19H2,1-2H3/t20-,26+,30-/m0/s1.
What are the key properties of ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate has a molecular weight of 574.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(1R,3S)-3-[(1S)-1-hydroxyethyl]-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 11215294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).