tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate

C30H32F3N3O4 — CID 66638222

IUPACtert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)N(CCc1ccc(C(F)(F)F)nc1)c1ccc2c(c1)OCC2)c1ccccc1
InChIInChI=1S/C30H32F3N3O4/c1-29(2,3)40-28(38)35-19-24(21-7-5-4-6-8-21)27(37)36(23-11-10-22-14-16-39-25(22)17-23)15-13-20-9-12-26(34-18-20)30(31,32)33/h4-12,17-18,24H,13-16,19H2,1-3H3,(H,35,38)/t24-/m1/s1
InChIKeyVHAVMCWMTXARLI-XMMPIXPASA-N
MW555.60 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate

tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate (PubChem CID 66638222) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
PubChem CID66638222
Molecular FormulaC30H32F3N3O4
Molecular Weight555.60 g/mol
Exact Mass555.23
IUPAC Nametert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)N(CCc1ccc(C(F)(F)F)nc1)c1ccc2c(c1)OCC2)c1ccccc1
InChIInChI=1S/C30H32F3N3O4/c1-29(2,3)40-28(38)35-19-24(21-7-5-4-6-8-21)27(37)36(23-11-10-22-14-16-39-25(22)17-23)15-13-20-9-12-26(34-18-20)30(31,32)33/h4-12,17-18,24H,13-16,19H2,1-3H3,(H,35,38)/t24-/m1/s1
InChIKeyVHAVMCWMTXARLI-XMMPIXPASA-N
XLogP5.92
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate (CID 66638222) is tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](C(=O)N(CCc1ccc(C(F)(F)F)nc1)c1ccc2c(c1)OCC2)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
The InChIKey is VHAVMCWMTXARLI-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32F3N3O4/c1-29(2,3)40-28(38)35-19-24(21-7-5-4-6-8-21)27(37)36(23-11-10-22-14-16-39-25(22)17-23)15-13-20-9-12-26(34-18-20)30(31,32)33/h4-12,17-18,24H,13-16,19H2,1-3H3,(H,35,38)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate?
tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate has a molecular weight of 555.60 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate is sourced from PubChem (CID 66638222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).