[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

C31H33F3N4O3 — CID 23589127

IUPAC[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2c(F)cccc2F)nc2ccc(F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C31H33F3N4O3/c32-21-6-7-27-23(17-21)24(18-28(35-27)29-25(33)4-1-5-26(29)34)31(40)36-11-8-22(9-12-36)38-10-2-3-20(19-38)30(39)37-13-15-41-16-14-37/h1,4-7,17-18,20,22H,2-3,8-16,19H2/t20-/m1/s1
InChIKeyNHFYKPUGOUGKJX-HXUWFJFHSA-N
MW566.62 g/mol
LogP4.49
Rot. Bonds4

About [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 23589127) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID23589127
Molecular FormulaC31H33F3N4O3
Molecular Weight566.62 g/mol
Exact Mass566.25
IUPAC Name[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2c(F)cccc2F)nc2ccc(F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C31H33F3N4O3/c32-21-6-7-27-23(17-21)24(18-28(35-27)29-25(33)4-1-5-26(29)34)31(40)36-11-8-22(9-12-36)38-10-2-3-20(19-38)30(39)37-13-15-41-16-14-37/h1,4-7,17-18,20,22H,2-3,8-16,19H2/t20-/m1/s1
InChIKeyNHFYKPUGOUGKJX-HXUWFJFHSA-N
XLogP4.49
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 23589127) is [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is O=C(c1cc(-c2c(F)cccc2F)nc2ccc(F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1.
What is the InChIKey of [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is NHFYKPUGOUGKJX-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c32-21-6-7-27-23(17-21)24(18-28(35-27)29-25(33)4-1-5-26(29)34)31(40)36-11-8-22(9-12-36)38-10-2-3-20(19-38)30(39)37-13-15-41-16-14-37/h1,4-7,17-18,20,22H,2-3,8-16,19H2/t20-/m1/s1.
What are the key properties of [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
[(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 566.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-[2-(2,6-difluorophenyl)-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23589127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).