tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

C38H40F3N5O7 — CID 171682106

IUPACtert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESC/C(=N\C(=O)C1CC2(CCN(C(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)CC2)c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C38H40F3N5O7/c1-23(32(47)43-26-13-15-27(16-14-26)46(51)52)42-33(48)29-22-37(30-8-6-5-7-28(29)30)17-19-45(20-18-37)34(49)31(44-35(50)53-36(2,3)4)21-24-9-11-25(12-10-24)38(39,40)41/h5-16,29,31H,17-22H2,1-4H3,(H,43,47)(H,44,50)/b42-23+
InChIKeySXZUAHCPLDILJZ-SNDAAJCPSA-N
MW735.76 g/mol
LogP6.72
Rot. Bonds8

About tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate

tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (PubChem CID 171682106) has the molecular formula C38H40F3N5O7 and a molecular weight of 735.76 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
PubChem CID171682106
Molecular FormulaC38H40F3N5O7
Molecular Weight735.76 g/mol
Exact Mass735.29
IUPAC Nametert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
SMILESC/C(=N\C(=O)C1CC2(CCN(C(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)CC2)c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C38H40F3N5O7/c1-23(32(47)43-26-13-15-27(16-14-26)46(51)52)42-33(48)29-22-37(30-8-6-5-7-28(29)30)17-19-45(20-18-37)34(49)31(44-35(50)53-36(2,3)4)21-24-9-11-25(12-10-24)38(39,40)41/h5-16,29,31H,17-22H2,1-4H3,(H,43,47)(H,44,50)/b42-23+
InChIKeySXZUAHCPLDILJZ-SNDAAJCPSA-N
XLogP6.72
TPSA160.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.76
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate 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

tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 22842199
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
ethyl 2-[1'-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate
CID 54341987
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 70304712
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
tert-butyl 4-[2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-(4-nitrophenyl)propanoyl]piperazine-1-carboxylate
CID 22723384
tert-butyl N-[3-(3-cyanophenyl)-1-oxo-1-[1-[(4-propan-2-ylsulfonylphenyl)carbamoyl]spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]propan-2-yl]carbamate
CID 171698385
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15021807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate (CID 171682106) is tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is C/C(=N\C(=O)C1CC2(CCN(C(=O)C(Cc3ccc(C(F)(F)F)cc3)NC(=O)OC(C)(C)C)CC2)c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
The InChIKey is SXZUAHCPLDILJZ-SNDAAJCPSA-N. The full InChI is InChI=1S/C38H40F3N5O7/c1-23(32(47)43-26-13-15-27(16-14-26)46(51)52)42-33(48)29-22-37(30-8-6-5-7-28(29)30)17-19-45(20-18-37)34(49)31(44-35(50)53-36(2,3)4)21-24-9-11-25(12-10-24)38(39,40)41/h5-16,29,31H,17-22H2,1-4H3,(H,43,47)(H,44,50)/b42-23+.
What are the key properties of tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate has a molecular weight of 735.76 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[[1-(4-nitroanilino)-1-oxopropan-2-ylidene]carbamoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 171682106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).