6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C38H40F3N5O2 — CID 53465137

IUPAC6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(OCC#N)cc12)c1ccccc1
InChIInChI=1S/C38H40F3N5O2/c1-26(27-9-4-2-5-10-27)43-37(47)35-32-24-31(48-22-17-42)13-14-34(32)44-36(28-11-8-12-29(23-28)38(39,40)41)33(35)25-45-20-15-30(16-21-45)46-18-6-3-7-19-46/h2,4-5,8-14,23-24,26,30H,3,6-7,15-16,18-22,25H2,1H3,(H,43,47)/t26-/m0/s1
InChIKeyLATJDTMOFIFGOO-SANMLTNESA-N
MW655.77 g/mol
LogP7.76
Rot. Bonds9

About 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465137) has the molecular formula C38H40F3N5O2 and a molecular weight of 655.77 g/mol. Its IUPAC name is 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53465137
Molecular FormulaC38H40F3N5O2
Molecular Weight655.77 g/mol
Exact Mass655.31
IUPAC Name6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(OCC#N)cc12)c1ccccc1
InChIInChI=1S/C38H40F3N5O2/c1-26(27-9-4-2-5-10-27)43-37(47)35-32-24-31(48-22-17-42)13-14-34(32)44-36(28-11-8-12-29(23-28)38(39,40)41)33(35)25-45-20-15-30(16-21-45)46-18-6-3-7-19-46/h2,4-5,8-14,23-24,26,30H,3,6-7,15-16,18-22,25H2,1H3,(H,43,47)/t26-/m0/s1
InChIKeyLATJDTMOFIFGOO-SANMLTNESA-N
XLogP7.76
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465137) is 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(OCC#N)cc12)c1ccccc1.
What is the InChIKey of 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is LATJDTMOFIFGOO-SANMLTNESA-N. The full InChI is InChI=1S/C38H40F3N5O2/c1-26(27-9-4-2-5-10-27)43-37(47)35-32-24-31(48-22-17-42)13-14-34(32)44-36(28-11-8-12-29(23-28)38(39,40)41)33(35)25-45-20-15-30(16-21-45)46-18-6-3-7-19-46/h2,4-5,8-14,23-24,26,30H,3,6-7,15-16,18-22,25H2,1H3,(H,43,47)/t26-/m0/s1.
What are the key properties of 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 655.77 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethoxy)-N-[(1S)-1-phenylethyl]-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).