3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione

C38H31F6N3O3 — CID 134951489

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C38H31F6N3O3/c1-36(2,3)34(46-31-30(32(48)33(31)49)45-24-17-22(37(39,40)41)16-23(18-24)38(42,43)44)35(50)47-14-6-11-27(47)26-15-21-9-4-7-19-12-13-20-8-5-10-25(26)29(20)28(19)21/h4-5,7-10,12-13,15-18,27,34,45-46H,6,11,14H2,1-3H3/t27-,34-/m1/s1
InChIKeyHYVLAOBYZCSEBH-QRRWFCJLSA-N
MW691.67 g/mol
LogP9.15
Rot. Bonds6

About 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione

3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 134951489) has the molecular formula C38H31F6N3O3 and a molecular weight of 691.67 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID134951489
Molecular FormulaC38H31F6N3O3
Molecular Weight691.67 g/mol
Exact Mass691.23
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C38H31F6N3O3/c1-36(2,3)34(46-31-30(32(48)33(31)49)45-24-17-22(37(39,40)41)16-23(18-24)38(42,43)44)35(50)47-14-6-11-27(47)26-15-21-9-4-7-19-12-13-20-8-5-10-25(26)29(20)28(19)21/h4-5,7-10,12-13,15-18,27,34,45-46H,6,11,14H2,1-3H3/t27-,34-/m1/s1
InChIKeyHYVLAOBYZCSEBH-QRRWFCJLSA-N
XLogP9.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione (CID 134951489) is 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)[C@H](Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O)C(=O)N1CCC[C@@H]1c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is HYVLAOBYZCSEBH-QRRWFCJLSA-N. The full InChI is InChI=1S/C38H31F6N3O3/c1-36(2,3)34(46-31-30(32(48)33(31)49)45-24-17-22(37(39,40)41)16-23(18-24)38(42,43)44)35(50)47-14-6-11-27(47)26-15-21-9-4-7-19-12-13-20-8-5-10-25(26)29(20)28(19)21/h4-5,7-10,12-13,15-18,27,34,45-46H,6,11,14H2,1-3H3/t27-,34-/m1/s1.
What are the key properties of 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione?
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 691.67 g/mol, XLogP of 9.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(2S)-3,3-dimethyl-1-oxo-1-[(2R)-2-pyren-4-ylpyrrolidin-1-yl]butan-2-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134951489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).