ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate

C33H38ClF3N2O5 — CID 122700677

IUPACethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(Cl)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)C[C@@H]2C)c1
InChIInChI=1S/C33H38ClF3N2O5/c1-3-42-30(40)22-6-4-5-21(13-22)27-10-12-38(16-20(27)2)26-9-11-32(44-18-26,24-7-8-24)31(41)39-17-23-14-25(33(35,36)37)15-28(34)29(23)43-19-39/h4-6,13-15,20,24,26-27H,3,7-12,16-19H2,1-2H3/t20-,26+,27-,32-/m0/s1
InChIKeyVBMNSCGDQBVBHT-ACGFHFRPSA-N
MW635.12 g/mol
LogP6.67
Rot. Bonds6

About ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate

ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate (PubChem CID 122700677) has the molecular formula C33H38ClF3N2O5 and a molecular weight of 635.12 g/mol. Its IUPAC name is ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate
PubChem CID122700677
Molecular FormulaC33H38ClF3N2O5
Molecular Weight635.12 g/mol
Exact Mass634.24
IUPAC Nameethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate
SMILESCCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(Cl)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)C[C@@H]2C)c1
InChIInChI=1S/C33H38ClF3N2O5/c1-3-42-30(40)22-6-4-5-21(13-22)27-10-12-38(16-20(27)2)26-9-11-32(44-18-26,24-7-8-24)31(41)39-17-23-14-25(33(35,36)37)15-28(34)29(23)43-19-39/h4-6,13-15,20,24,26-27H,3,7-12,16-19H2,1-2H3/t20-,26+,27-,32-/m0/s1
InChIKeyVBMNSCGDQBVBHT-ACGFHFRPSA-N
XLogP6.67
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.12
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
The IUPAC name of ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate (CID 122700677) is ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
The canonical SMILES for ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate is CCOC(=O)c1cccc([C@H]2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(Cl)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)C[C@@H]2C)c1.
What is the InChIKey of ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
The InChIKey is VBMNSCGDQBVBHT-ACGFHFRPSA-N. The full InChI is InChI=1S/C33H38ClF3N2O5/c1-3-42-30(40)22-6-4-5-21(13-22)27-10-12-38(16-20(27)2)26-9-11-32(44-18-26,24-7-8-24)31(41)39-17-23-14-25(33(35,36)37)15-28(34)29(23)43-19-39/h4-6,13-15,20,24,26-27H,3,7-12,16-19H2,1-2H3/t20-,26+,27-,32-/m0/s1.
What are the key properties of ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate?
ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate has a molecular weight of 635.12 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoate is sourced from PubChem (CID 122700677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).