methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate

C27H30F6N2O3 — CID 170133981

IUPACmethyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CO2
InChIInChI=1S/C27H30F6N2O3/c1-16(25(36)37-2)11-17-3-6-24-22(12-17)34-23(15-38-24)18-7-9-35(10-8-18)14-19-13-20(26(28,29)30)4-5-21(19)27(31,32)33/h3-6,12-13,16,18,23,34H,7-11,14-15H2,1-2H3
InChIKeyDIIYCDJYEBWCDI-UHFFFAOYSA-N
MW544.54 g/mol
LogP6.16
Rot. Bonds6

About methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate

methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate (PubChem CID 170133981) has the molecular formula C27H30F6N2O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
PubChem CID170133981
Molecular FormulaC27H30F6N2O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Namemethyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CO2
InChIInChI=1S/C27H30F6N2O3/c1-16(25(36)37-2)11-17-3-6-24-22(12-17)34-23(15-38-24)18-7-9-35(10-8-18)14-19-13-20(26(28,29)30)4-5-21(19)27(31,32)33/h3-6,12-13,16,18,23,34H,7-11,14-15H2,1-2H3
InChIKeyDIIYCDJYEBWCDI-UHFFFAOYSA-N
XLogP6.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3S)-3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118623122
3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane
CID 145011400
3-[3-[1-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]ethoxy]phenyl]-2-methylpropanoic acid
CID 144899258
methyl (2S)-2-[1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151809
methyl 3-[3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118296169
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
cyclopropane;methyl 2-methyl-3-(2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)propanoate
CID 145377876
sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate
CID 162206682
6-ethyl-3-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116837543
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoroazetidin-3-yl]methoxy]phenyl]-2-methylpropanoic acid;cyclopropane
CID 144899232
methyl (2S)-2-[(2R,4S)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]pentanoate
CID 87681108
methyl (2S)-2-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97151826

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate (CID 170133981) is methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CO2.
What is the InChIKey of methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
The InChIKey is DIIYCDJYEBWCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N2O3/c1-16(25(36)37-2)11-17-3-6-24-22(12-17)34-23(15-38-24)18-7-9-35(10-8-18)14-19-13-20(26(28,29)30)4-5-21(19)27(31,32)33/h3-6,12-13,16,18,23,34H,7-11,14-15H2,1-2H3.
What are the key properties of methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate?
methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate has a molecular weight of 544.54 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 170133981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).