tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate

C23H31F3N2O4 — CID 132508324

IUPACtert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCOc1cc2c(cc1OC)[C@@H](NC(=O)OC(C)(C)C)[C@H](N1CCC(C(F)(F)F)CC1)C=C2
InChIInChI=1S/C23H31F3N2O4/c1-22(2,3)32-21(29)27-20-16-13-19(31-5)18(30-4)12-14(16)6-7-17(20)28-10-8-15(9-11-28)23(24,25)26/h6-7,12-13,15,17,20H,8-11H2,1-5H3,(H,27,29)/t17-,20-/m1/s1
InChIKeyRYJKIBHDPMVARD-YLJYHZDGSA-N
MW456.51 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 132508324) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID132508324
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Nametert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCOc1cc2c(cc1OC)[C@@H](NC(=O)OC(C)(C)C)[C@H](N1CCC(C(F)(F)F)CC1)C=C2
InChIInChI=1S/C23H31F3N2O4/c1-22(2,3)32-21(29)27-20-16-13-19(31-5)18(30-4)12-14(16)6-7-17(20)28-10-8-15(9-11-28)23(24,25)26/h6-7,12-13,15,17,20H,8-11H2,1-5H3,(H,27,29)/t17-,20-/m1/s1
InChIKeyRYJKIBHDPMVARD-YLJYHZDGSA-N
XLogP4.94
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S,2S)-6,7-dimethyl-2-morpholin-4-yl-1,2-dihydronaphthalen-1-yl]carbamate
CID 102588129
tert-butyl N-[(1S,2R)-6,7-dimethoxy-2-phenyl-1,2-dihydronaphthalen-1-yl]carbamate
CID 11326505
tert-butyl N-[(1R,2R)-6,7-difluoro-2-(2,2,3,3,4,4,5,5,5-nonafluoropentylamino)-1,2-dihydronaphthalen-1-yl]carbamate
CID 132508320
tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208
tert-butyl N-[(3R)-1-[(1R,2R)-6-chloro-2-hydroxy-4-methoxy-2,3-dihydro-1H-inden-1-yl]piperidin-3-yl]carbamate
CID 153283796
tert-butyl N-[2-[[4-(trifluoromethyl)cyclohexyl]amino]cyclopropyl]carbamate
CID 107238283
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55911105
tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
CID 142598196
2,2,2-trifluoroethyl (2S,3S,11bS)-9,10-dimethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-3-carboxylate
CID 67122892
tert-butyl N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]carbamate
CID 58712711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate (CID 132508324) is tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate is COc1cc2c(cc1OC)[C@@H](NC(=O)OC(C)(C)C)[C@H](N1CCC(C(F)(F)F)CC1)C=C2.
What is the InChIKey of tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is RYJKIBHDPMVARD-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H31F3N2O4/c1-22(2,3)32-21(29)27-20-16-13-19(31-5)18(30-4)12-14(16)6-7-17(20)28-10-8-15(9-11-28)23(24,25)26/h6-7,12-13,15,17,20H,8-11H2,1-5H3,(H,27,29)/t17-,20-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 456.51 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-6,7-dimethoxy-2-[4-(trifluoromethyl)piperidin-1-yl]-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 132508324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).