[4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol

C32H40F4N4O3 — CID 20797141

IUPAC[4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C32H40F4N4O3/c1-42-24-2-3-28-25(18-24)30(22(19-38-28)20-40-12-14-43-15-13-40)26(34)4-5-32(21-41)6-9-39(10-7-32)11-8-37-29-17-23(33)16-27(35)31(29)36/h2-3,16-19,26,37,41H,4-15,20-21H2,1H3/t26-/m1/s1
InChIKeyNQKBIBDYWPPCGS-AREMUKBSSA-N
MW604.69 g/mol
LogP5.47
Rot. Bonds12

About [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol

[4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol (PubChem CID 20797141) has the molecular formula C32H40F4N4O3 and a molecular weight of 604.69 g/mol. Its IUPAC name is [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
PubChem CID20797141
Molecular FormulaC32H40F4N4O3
Molecular Weight604.69 g/mol
Exact Mass604.30
IUPAC Name[4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1
InChIInChI=1S/C32H40F4N4O3/c1-42-24-2-3-28-25(18-24)30(22(19-38-28)20-40-12-14-43-15-13-40)26(34)4-5-32(21-41)6-9-39(10-7-32)11-8-37-29-17-23(33)16-27(35)31(29)36/h2-3,16-19,26,37,41H,4-15,20-21H2,1H3/t26-/m1/s1
InChIKeyNQKBIBDYWPPCGS-AREMUKBSSA-N
XLogP5.47
TPSA70.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol (CID 20797141) is [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(CN3CCOCC3)c([C@H](F)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4F)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
The InChIKey is NQKBIBDYWPPCGS-AREMUKBSSA-N. The full InChI is InChI=1S/C32H40F4N4O3/c1-42-24-2-3-28-25(18-24)30(22(19-38-28)20-40-12-14-43-15-13-40)26(34)4-5-32(21-41)6-9-39(10-7-32)11-8-37-29-17-23(33)16-27(35)31(29)36/h2-3,16-19,26,37,41H,4-15,20-21H2,1H3/t26-/m1/s1.
What are the key properties of [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol?
[4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol has a molecular weight of 604.69 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20797141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).