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

C41H39F6N5O — CID 53464814

IUPAC3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESO=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(-c3cccnc3)cc12
InChIInChI=1S/C41H39F6N5O/c42-40(43,44)31-13-7-11-29(23-31)37-34(26-51-21-16-32(17-22-51)52-19-5-2-6-20-52)36(39(53)50-38(41(45,46)47)27-9-3-1-4-10-27)33-24-28(14-15-35(33)49-37)30-12-8-18-48-25-30/h1,3-4,7-15,18,23-25,32,38H,2,5-6,16-17,19-22,26H2,(H,50,53)/t38-/m1/s1
InChIKeyGYKKUUJQCIAUJU-KXQOOQHDSA-N
MW731.79 g/mol
LogP9.47
Rot. Bonds8

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

3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (PubChem CID 53464814) has the molecular formula C41H39F6N5O and a molecular weight of 731.79 g/mol. Its IUPAC name is 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
PubChem CID53464814
Molecular FormulaC41H39F6N5O
Molecular Weight731.79 g/mol
Exact Mass731.31
IUPAC Name3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide
SMILESO=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(-c3cccnc3)cc12
InChIInChI=1S/C41H39F6N5O/c42-40(43,44)31-13-7-11-29(23-31)37-34(26-51-21-16-32(17-22-51)52-19-5-2-6-20-52)36(39(53)50-38(41(45,46)47)27-9-3-1-4-10-27)33-24-28(14-15-35(33)49-37)30-12-8-18-48-25-30/h1,3-4,7-15,18,23-25,32,38H,2,5-6,16-17,19-22,26H2,(H,50,53)/t38-/m1/s1
InChIKeyGYKKUUJQCIAUJU-KXQOOQHDSA-N
XLogP9.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The IUPAC name of 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide (CID 53464814) is 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(-c3cccnc3)cc12.
What is the InChIKey of 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
The InChIKey is GYKKUUJQCIAUJU-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H39F6N5O/c42-40(43,44)31-13-7-11-29(23-31)37-34(26-51-21-16-32(17-22-51)52-19-5-2-6-20-52)36(39(53)50-38(41(45,46)47)27-9-3-1-4-10-27)33-24-28(14-15-35(33)49-37)30-12-8-18-48-25-30/h1,3-4,7-15,18,23-25,32,38H,2,5-6,16-17,19-22,26H2,(H,50,53)/t38-/m1/s1.
What are the key properties of 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide?
3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide has a molecular weight of 731.79 g/mol, XLogP of 9.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-6-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).