(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

About (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (PubChem CID 20798257) has the molecular formula C33H38F3N3O4 and a molecular weight of 597.68 g/mol. Its IUPAC name is (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

Molecular Properties

Compound Name	(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
PubChem CID	20798257
Molecular Formula	C33H38F3N3O4
Molecular Weight	597.68 g/mol
Exact Mass	597.28
IUPAC Name	(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
SMILES	COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
InChI	InChI=1S/C33H38F3N3O4/c1-42-25-4-5-29-26(19-25)31(24(20-37-29)21-39-13-15-43-16-14-39)30(41)6-7-33(22-40)8-11-38(12-9-33)10-2-3-23-17-27(34)32(36)28(35)18-23/h4-5,17-20,30,40-41H,6-16,21-22H2,1H3/t30-/m1/s1
InChIKey	COAIRBHLROIFQJ-SSEXGKCCSA-N
XLogP	4.43
TPSA	78.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The IUPAC name of (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (CID 20798257) is (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CO)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The InChIKey is COAIRBHLROIFQJ-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H38F3N3O4/c1-42-25-4-5-29-26(19-25)31(24(20-37-29)21-39-13-15-43-16-14-39)30(41)6-7-33(22-40)8-11-38(12-9-33)10-2-3-23-17-27(34)32(36)28(35)18-23/h4-5,17-20,30,40-41H,6-16,21-22H2,1H3/t30-/m1/s1.

What are the key properties of (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

(1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol has a molecular weight of 597.68 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[4-(hydroxymethyl)-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is sourced from PubChem (CID 20798257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).