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

C36H34F8N4O3S — CID 53476116

IUPAC3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(F)(F)C4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C36H34F8N4O3S/c1-52(50,51)26-10-11-29-27(19-26)30(33(49)46-32(36(42,43)44)22-6-3-2-4-7-22)28(31(45-29)23-8-5-9-24(18-23)35(39,40)41)20-47-15-12-25(13-16-47)48-17-14-34(37,38)21-48/h2-11,18-19,25,32H,12-17,20-21H2,1H3,(H,46,49)/t32-/m1/s1
InChIKeyHJZSYCFCTBERBX-JGCGQSQUSA-N
MW754.74 g/mol
LogP7.66
Rot. Bonds8

About 3-[[4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 53476116) has the molecular formula C36H34F8N4O3S and a molecular weight of 754.74 g/mol. Its IUPAC name is 3-[[4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53476116
Molecular FormulaC36H34F8N4O3S
Molecular Weight754.74 g/mol
Exact Mass754.22
IUPAC Name3-[[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(F)(F)C4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1
InChIInChI=1S/C36H34F8N4O3S/c1-52(50,51)26-10-11-29-27(19-26)30(33(49)46-32(36(42,43)44)22-6-3-2-4-7-22)28(31(45-29)23-8-5-9-24(18-23)35(39,40)41)20-47-15-12-25(13-16-47)48-17-14-34(37,38)21-48/h2-11,18-19,25,32H,12-17,20-21H2,1H3,(H,46,49)/t32-/m1/s1
InChIKeyHJZSYCFCTBERBX-JGCGQSQUSA-N
XLogP7.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53476116) is 3-[[4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(F)(F)C4)CC3)c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c2c1.
What is the InChIKey of 3-[[4-(3,3-difluoropyrrolidin-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 HJZSYCFCTBERBX-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H34F8N4O3S/c1-52(50,51)26-10-11-29-27(19-26)30(33(49)46-32(36(42,43)44)22-6-3-2-4-7-22)28(31(45-29)23-8-5-9-24(18-23)35(39,40)41)20-47-15-12-25(13-16-47)48-17-14-34(37,38)21-48/h2-11,18-19,25,32H,12-17,20-21H2,1H3,(H,46,49)/t32-/m1/s1.
What are the key properties of 3-[[4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 754.74 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-difluoropyrrolidin-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 53476116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).