tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate

C29H37F3N2O4 — CID 21202088

IUPACtert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCOc1cc2c(cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C29H37F3N2O4/c1-27(2,3)38-26(35)34-14-9-12-23(25(34)19-10-7-6-8-11-19)33-18-21-16-22-20(17-24(21)36-5)13-15-37-28(22,4)29(30,31)32/h6-8,10-11,16-17,23,25,33H,9,12-15,18H2,1-5H3
InChIKeyVOVLDMMNCBTQEX-UHFFFAOYSA-N
MW534.62 g/mol
LogP6.28
Rot. Bonds5

About tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate

tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate (PubChem CID 21202088) has the molecular formula C29H37F3N2O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
PubChem CID21202088
Molecular FormulaC29H37F3N2O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Nametert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCOc1cc2c(cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)C(C)(C(F)(F)F)OCC2
InChIInChI=1S/C29H37F3N2O4/c1-27(2,3)38-26(35)34-14-9-12-23(25(34)19-10-7-6-8-11-19)33-18-21-16-22-20(17-24(21)36-5)13-15-37-28(22,4)29(30,31)32/h6-8,10-11,16-17,23,25,33H,9,12-15,18H2,1-5H3
InChIKeyVOVLDMMNCBTQEX-UHFFFAOYSA-N
XLogP6.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate with MolForge

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Related Compounds

(2R,3R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpyrrolidin-3-amine
CID 69249324
tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001040
tert-butyl (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001735
tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70137423
tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 57255311
(1R,2R,5R)-N-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenyl-3-azabicyclo[3.1.0]hexan-1-amine
CID 69336534
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 162548380
N-[(1S)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]-N-methyl-2-phenylpiperidin-3-amine
CID 70278980
tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
CID 19379336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate (CID 21202088) is tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate is COc1cc2c(cc1CNC1CCCN(C(=O)OC(C)(C)C)C1c1ccccc1)C(C)(C(F)(F)F)OCC2.
What is the InChIKey of tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is VOVLDMMNCBTQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N2O4/c1-27(2,3)38-26(35)34-14-9-12-23(25(34)19-10-7-6-8-11-19)33-18-21-16-22-20(17-24(21)36-5)13-15-37-28(22,4)29(30,31)32/h6-8,10-11,16-17,23,25,33H,9,12-15,18H2,1-5H3.
What are the key properties of tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate?
tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 21202088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).