[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C33H33F3N4O2 — CID 59727564

IUPAC[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc(O)cc3)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C33H33F3N4O2/c34-33(35,36)25-10-5-22(6-11-25)20-37-31-19-29(32(42)40-17-3-4-26(40)21-39-15-1-2-16-39)28-18-24(9-14-30(28)38-31)23-7-12-27(41)13-8-23/h5-14,18-19,26,41H,1-4,15-17,20-21H2,(H,37,38)/t26-/m0/s1
InChIKeyLTKQXHXAQMIZQB-SANMLTNESA-N
MW574.65 g/mol
LogP6.94
Rot. Bonds7

About [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727564) has the molecular formula C33H33F3N4O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59727564
Molecular FormulaC33H33F3N4O2
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC Name[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc(O)cc3)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C33H33F3N4O2/c34-33(35,36)25-10-5-22(6-11-25)20-37-31-19-29(32(42)40-17-3-4-26(40)21-39-15-1-2-16-39)28-18-24(9-14-30(28)38-31)23-7-12-27(41)13-8-23/h5-14,18-19,26,41H,1-4,15-17,20-21H2,(H,37,38)/t26-/m0/s1
InChIKeyLTKQXHXAQMIZQB-SANMLTNESA-N
XLogP6.94
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

CID 71460104
CID 71460104
CID 141507744
CID 141507744
CID 117080061
CID 117080061
CID 175663521
CID 175663521
CID 175663527
CID 175663527
CID 44632666
CID 44632666
CID 57970099
CID 57970099
CID 57970107
CID 57970107
CID 59727232
CID 59727232
CID 59727233
CID 59727233
CID 59727241
CID 59727241
CID 59727249
CID 59727249

Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727564) is [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(-c3ccc(O)cc3)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LTKQXHXAQMIZQB-SANMLTNESA-N. The full InChI is InChI=1S/C33H33F3N4O2/c34-33(35,36)25-10-5-22(6-11-25)20-37-31-19-29(32(42)40-17-3-4-26(40)21-39-15-1-2-16-39)28-18-24(9-14-30(28)38-31)23-7-12-27(41)13-8-23/h5-14,18-19,26,41H,1-4,15-17,20-21H2,(H,37,38)/t26-/m0/s1.
What are the key properties of [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 574.65 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).