[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

C33H33F7N4O3 — CID 23589128

IUPAC[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc(F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C33H33F7N4O3/c34-24-3-4-28-26(17-24)27(18-29(41-28)21-14-22(32(35,36)37)16-23(15-21)33(38,39)40)31(46)42-8-5-25(6-9-42)44-7-1-2-20(19-44)30(45)43-10-12-47-13-11-43/h3-4,14-18,20,25H,1-2,5-13,19H2/t20-/m1/s1
InChIKeyLVQFWQNZALSOMV-HXUWFJFHSA-N
MW666.64 g/mol
LogP6.25
Rot. Bonds4

About [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone

[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 23589128) has the molecular formula C33H33F7N4O3 and a molecular weight of 666.64 g/mol. Its IUPAC name is [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID23589128
Molecular FormulaC33H33F7N4O3
Molecular Weight666.64 g/mol
Exact Mass666.24
IUPAC Name[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc(F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIInChI=1S/C33H33F7N4O3/c34-24-3-4-28-26(17-24)27(18-29(41-28)21-14-22(32(35,36)37)16-23(15-21)33(38,39)40)31(46)42-8-5-25(6-9-42)44-7-1-2-20(19-44)30(45)43-10-12-47-13-11-43/h3-4,14-18,20,25H,1-2,5-13,19H2/t20-/m1/s1
InChIKeyLVQFWQNZALSOMV-HXUWFJFHSA-N
XLogP6.25
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 56.25
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-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 23589128) is [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is O=C(c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc(F)cc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1.
What is the InChIKey of [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is LVQFWQNZALSOMV-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H33F7N4O3/c34-24-3-4-28-26(17-24)27(18-29(41-28)21-14-22(32(35,36)37)16-23(15-21)33(38,39)40)31(46)42-8-5-25(6-9-42)44-7-1-2-20(19-44)30(45)43-10-12-47-13-11-43/h3-4,14-18,20,25H,1-2,5-13,19H2/t20-/m1/s1.
What are the key properties of [(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone?
[(3R)-1-[1-[2-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 666.64 g/mol, XLogP of 6.25, 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-[3,5-bis(trifluoromethyl)phenyl]-6-fluoroquinoline-4-carbonyl]piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 23589128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).