[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone

C34H32F3N5O3 — CID 59727320

IUPAC[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone
SMILES[H]/N=C(/[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1
InChIInChI=1S/C34H32F3N5O3/c35-34(36,37)24-9-5-21(6-10-24)19-39-31-18-26(33(43)42-15-3-4-28(42)32(38)41-13-1-2-14-41)25-16-22(7-11-27(25)40-31)23-8-12-29-30(17-23)45-20-44-29/h5-12,16-18,28,38H,1-4,13-15,19-20H2,(H,39,40)/b38-32-/t28-/m0/s1
InChIKeyMIJFATFOOJDKPA-MALWLULISA-N
MW615.66 g/mol
LogP6.94
Rot. Bonds6

About [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone

[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone (PubChem CID 59727320) has the molecular formula C34H32F3N5O3 and a molecular weight of 615.66 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone
PubChem CID59727320
Molecular FormulaC34H32F3N5O3
Molecular Weight615.66 g/mol
Exact Mass615.25
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone
SMILES[H]/N=C(/[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1
InChIInChI=1S/C34H32F3N5O3/c35-34(36,37)24-9-5-21(6-10-24)19-39-31-18-26(33(43)42-15-3-4-28(42)32(38)41-13-1-2-14-41)25-16-22(7-11-27(25)40-31)23-8-12-29-30(17-23)45-20-44-29/h5-12,16-18,28,38H,1-4,13-15,19-20H2,(H,39,40)/b38-32-/t28-/m0/s1
InChIKeyMIJFATFOOJDKPA-MALWLULISA-N
XLogP6.94
TPSA90.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone (CID 59727320) is [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone is [H]/N=C(/[C@@H]1CCCN1C(=O)c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone?
The InChIKey is MIJFATFOOJDKPA-MALWLULISA-N. The full InChI is InChI=1S/C34H32F3N5O3/c35-34(36,37)24-9-5-21(6-10-24)19-39-31-18-26(33(43)42-15-3-4-28(42)32(38)41-13-1-2-14-41)25-16-22(7-11-27(25)40-31)23-8-12-29-30(17-23)45-20-44-29/h5-12,16-18,28,38H,1-4,13-15,19-20H2,(H,39,40)/b38-32-/t28-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone has a molecular weight of 615.66 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidine-1-carboximidoyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).