tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H38F3N3O4 — CID 155554783

IUPACtert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C35H38F3N3O4/c1-34(2,3)45-33(44)41-21-27-14-8-7-13-26(27)19-30(41)32(43)39-22-29(17-16-24-10-5-4-6-11-24)40(31(42)23-39)20-25-12-9-15-28(18-25)35(36,37)38/h4-15,18,29-30H,16-17,19-23H2,1-3H3/t29-,30-/m0/s1
InChIKeyBVXRPYPGBWAVCW-KYJUHHDHSA-N
MW621.70 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155554783) has the molecular formula C35H38F3N3O4 and a molecular weight of 621.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155554783
Molecular FormulaC35H38F3N3O4
Molecular Weight621.70 g/mol
Exact Mass621.28
IUPAC Nametert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1
InChIInChI=1S/C35H38F3N3O4/c1-34(2,3)45-33(44)41-21-27-14-8-7-13-26(27)19-30(41)32(43)39-22-29(17-16-24-10-5-4-6-11-24)40(31(42)23-39)20-25-12-9-15-28(18-25)35(36,37)38/h4-15,18,29-30H,16-17,19-23H2,1-3H3/t29-,30-/m0/s1
InChIKeyBVXRPYPGBWAVCW-KYJUHHDHSA-N
XLogP6.24
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155554783) is tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BVXRPYPGBWAVCW-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H38F3N3O4/c1-34(2,3)45-33(44)41-21-27-14-8-7-13-26(27)19-30(41)32(43)39-22-29(17-16-24-10-5-4-6-11-24)40(31(42)23-39)20-25-12-9-15-28(18-25)35(36,37)38/h4-15,18,29-30H,16-17,19-23H2,1-3H3/t29-,30-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 621.70 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5S)-3-oxo-5-(2-phenylethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155554783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).