methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate

C31H36F4N2O4 — CID 11203962

IUPACmethyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)ccc1F
InChIInChI=1S/C31H36F4N2O4/c1-19(2)30(29(39)37-17-22-14-23(31(33,34)35)5-7-27(22)41-18-37)11-8-24(16-30)36-12-9-20(10-13-36)21-4-6-26(32)25(15-21)28(38)40-3/h4-7,14-15,19-20,24H,8-13,16-18H2,1-3H3/t24-,30+/m1/s1
InChIKeyZSUCAVQGXYWKTJ-HLADLETHSA-N
MW576.63 g/mol
LogP6.38
Rot. Bonds5

About methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate

methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate (PubChem CID 11203962) has the molecular formula C31H36F4N2O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
PubChem CID11203962
Molecular FormulaC31H36F4N2O4
Molecular Weight576.63 g/mol
Exact Mass576.26
IUPAC Namemethyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)ccc1F
InChIInChI=1S/C31H36F4N2O4/c1-19(2)30(29(39)37-17-22-14-23(31(33,34)35)5-7-27(22)41-18-37)11-8-24(16-30)36-12-9-20(10-13-36)21-4-6-26(32)25(15-21)28(38)40-3/h4-7,14-15,19-20,24H,8-13,16-18H2,1-3H3/t24-,30+/m1/s1
InChIKeyZSUCAVQGXYWKTJ-HLADLETHSA-N
XLogP6.38
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-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 methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate (CID 11203962) is methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate is COC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(C(F)(F)F)cc5C4)(C(C)C)C3)CC2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
The InChIKey is ZSUCAVQGXYWKTJ-HLADLETHSA-N. The full InChI is InChI=1S/C31H36F4N2O4/c1-19(2)30(29(39)37-17-22-14-23(31(33,34)35)5-7-27(22)41-18-37)11-8-24(16-30)36-12-9-20(10-13-36)21-4-6-26(32)25(15-21)28(38)40-3/h4-7,14-15,19-20,24H,8-13,16-18H2,1-3H3/t24-,30+/m1/s1.
What are the key properties of methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate?
methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate has a molecular weight of 576.63 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 11203962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).