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

C35H28F12N2O5 — CID 139121215

IUPACacetonitrile;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
SMILESCC#N.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
InChIInChI=1S/C33H25F12NO5.C2H3N/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;1-2-3/h4-7,10-15,24H,8-9H2,1-3H3,(H,46,47);1H3/t24-,29-;/m1./s1
InChIKeyJDXGHNQJLRVRMT-VOPILSCNSA-N
MW784.59 g/mol
LogP9.65
Rot. Bonds5

About 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

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 (PubChem CID 139121215) has the molecular formula C35H28F12N2O5 and a molecular weight of 784.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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 CID139121215
Molecular FormulaC35H28F12N2O5
Molecular Weight784.59 g/mol
Exact Mass784.18
IUPAC Nameacetonitrile;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
SMILESCC#N.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
InChIInChI=1S/C33H25F12NO5.C2H3N/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;1-2-3/h4-7,10-15,24H,8-9H2,1-3H3,(H,46,47);1H3/t24-,29-;/m1./s1
InChIKeyJDXGHNQJLRVRMT-VOPILSCNSA-N
XLogP9.65
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.59
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.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 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?
The InChIKey is JDXGHNQJLRVRMT-VOPILSCNSA-N. The full InChI is InChI=1S/C33H25F12NO5.C2H3N/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;1-2-3/h4-7,10-15,24H,8-9H2,1-3H3,(H,46,47);1H3/t24-,29-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 784.59 g/mol, XLogP of 9.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139121215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).