3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

C37H38F6N4O3S — CID 53476450

IUPAC3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESC[C@@H]1CCCN1C1CCN(Cc2c(-c3cccc(C(F)(F)F)c3)nc3ccc(S(C)(=O)=O)cc3c2C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C37H38F6N4O3S/c1-23-8-7-17-47(23)27-15-18-46(19-16-27)22-30-32(35(48)45-34(37(41,42)43)24-9-4-3-5-10-24)29-21-28(51(2,49)50)13-14-31(29)44-33(30)25-11-6-12-26(20-25)36(38,39)40/h3-6,9-14,20-21,23,27,34H,7-8,15-19,22H2,1-2H3,(H,45,48)/t23-,34-/m1/s1
InChIKeyKQLKMQOLIJLIDC-GRMGDBHTSA-N
MW732.79 g/mol
LogP7.81
Rot. Bonds8

About 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide

3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53476450) has the molecular formula C37H38F6N4O3S and a molecular weight of 732.79 g/mol. Its IUPAC name is 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53476450
Molecular FormulaC37H38F6N4O3S
Molecular Weight732.79 g/mol
Exact Mass732.26
IUPAC Name3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESC[C@@H]1CCCN1C1CCN(Cc2c(-c3cccc(C(F)(F)F)c3)nc3ccc(S(C)(=O)=O)cc3c2C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C37H38F6N4O3S/c1-23-8-7-17-47(23)27-15-18-46(19-16-27)22-30-32(35(48)45-34(37(41,42)43)24-9-4-3-5-10-24)29-21-28(51(2,49)50)13-14-31(29)44-33(30)25-11-6-12-26(20-25)36(38,39)40/h3-6,9-14,20-21,23,27,34H,7-8,15-19,22H2,1-2H3,(H,45,48)/t23-,34-/m1/s1
InChIKeyKQLKMQOLIJLIDC-GRMGDBHTSA-N
XLogP7.81
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53476450) is 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is C[C@@H]1CCCN1C1CCN(Cc2c(-c3cccc(C(F)(F)F)c3)nc3ccc(S(C)(=O)=O)cc3c2C(=O)N[C@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is KQLKMQOLIJLIDC-GRMGDBHTSA-N. The full InChI is InChI=1S/C37H38F6N4O3S/c1-23-8-7-17-47(23)27-15-18-46(19-16-27)22-30-32(35(48)45-34(37(41,42)43)24-9-4-3-5-10-24)29-21-28(51(2,49)50)13-14-31(29)44-33(30)25-11-6-12-26(20-25)36(38,39)40/h3-6,9-14,20-21,23,27,34H,7-8,15-19,22H2,1-2H3,(H,45,48)/t23-,34-/m1/s1.
What are the key properties of 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 732.79 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53476450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).