tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate

C33H25F12NO5 — CID 139121216

IUPACtert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2ccccc2[C@H]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H25F12NO5/c1-28(2,3)51-27(49)29(46-25(47)17-10-19(30(34,35)36)14-20(11-17)31(37,38)39)9-8-16-6-4-5-7-23(16)24(29)50-26(48)18-12-21(32(40,41)42)15-22(13-18)33(43,44)45/h4-7,10-15,24H,8-9H2,1-3H3,(H,46,47)/t24-,29-/m1/s1
InChIKeyISKQPZRXAMPLSY-FUFSCUOVSA-N
MW743.54 g/mol
LogP9.12
Rot. Bonds5

About tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate

tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 139121216) has the molecular formula C33H25F12NO5 and a molecular weight of 743.54 g/mol. Its IUPAC name is tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID139121216
Molecular FormulaC33H25F12NO5
Molecular Weight743.54 g/mol
Exact Mass743.15
IUPAC Nametert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2ccccc2[C@H]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H25F12NO5/c1-28(2,3)51-27(49)29(46-25(47)17-10-19(30(34,35)36)14-20(11-17)31(37,38)39)9-8-16-6-4-5-7-23(16)24(29)50-26(48)18-12-21(32(40,41)42)15-22(13-18)33(43,44)45/h4-7,10-15,24H,8-9H2,1-3H3,(H,46,47)/t24-,29-/m1/s1
InChIKeyISKQPZRXAMPLSY-FUFSCUOVSA-N
XLogP9.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.54
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 139121214
acetonitrile;tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 139121215
(4-fluorophenyl)methyl (3R)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-methyl-3-phenylmethoxybutanoate
CID 173909516
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-benzamido-2-methyl-3-phenylmethoxypropanoate
CID 10324627
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-benzamido-2-methyl-3-phenylmethoxypropanoate
CID 134918775
[(1R,2R)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
CID 132580072
[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
CID 132580073
Benzyl 1-(1-naphthamido)cyclohexane-1-carboxylate
CID 57672913
Benzyl 1-(2-naphthamido)cyclohexane-1-carboxylate
CID 57672939
[(2R,3R)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate
CID 10652301
[(2S,3S)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate
CID 10842432
[(2S,3R)-2-benzamido-3-benzoyloxy-2-methoxycarbonylicosyl] benzoate
CID 102001757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 139121216) is tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCc2ccccc2[C@H]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is ISKQPZRXAMPLSY-FUFSCUOVSA-N. The full InChI is InChI=1S/C33H25F12NO5/c1-28(2,3)51-27(49)29(46-25(47)17-10-19(30(34,35)36)14-20(11-17)31(37,38)39)9-8-16-6-4-5-7-23(16)24(29)50-26(48)18-12-21(32(40,41)42)15-22(13-18)33(43,44)45/h4-7,10-15,24H,8-9H2,1-3H3,(H,46,47)/t24-,29-/m1/s1.
What are the key properties of tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 743.54 g/mol, XLogP of 9.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 139121216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).