3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol

C28H35F2N3O3 — CID 22470928

IUPAC3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H35F2N3O3/c1-19-17-32-25-4-3-23(36-2)16-24(25)27(19)26(35)5-6-28(18-34)7-10-33(11-8-28)12-9-31-22-14-20(29)13-21(30)15-22/h3-4,13-17,26,31,34-35H,5-12,18H2,1-2H3
InChIKeyYGZWPWKXFBLRNZ-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.83
Rot. Bonds10

About 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol

3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (PubChem CID 22470928) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
PubChem CID22470928
Molecular FormulaC28H35F2N3O3
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Name3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H35F2N3O3/c1-19-17-32-25-4-3-23(36-2)16-24(25)27(19)26(35)5-6-28(18-34)7-10-33(11-8-28)12-9-31-22-14-20(29)13-21(30)15-22/h3-4,13-17,26,31,34-35H,5-12,18H2,1-2H3
InChIKeyYGZWPWKXFBLRNZ-UHFFFAOYSA-N
XLogP4.83
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 20797848
[1-[2-(3,5-difluoroanilino)ethyl]-4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
CID 22468595
[1-[2-(3,5-difluoroanilino)ethyl]-4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]piperidin-4-yl]methanol
CID 20796727
(1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 20797758
3-[4-(hydroxymethyl)-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22468580
3-[1-(2-cyclohexylethyl)-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol
CID 22470930
1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 22471660
4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 20798108
2-[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidin-4-yl]acetic acid
CID 22469231
4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,5-difluoroanilino)ethyl]piperidine-4-carboxylic acid
CID 22470441
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
CID 70019261
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]methanol
CID 22468615

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
The IUPAC name of 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol (CID 22470928) is 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol.
What is the SMILES notation for 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
The canonical SMILES for 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is COc1ccc2ncc(C)c(C(O)CCC3(CO)CCN(CCNc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
The InChIKey is YGZWPWKXFBLRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-19-17-32-25-4-3-23(36-2)16-24(25)27(19)26(35)5-6-28(18-34)7-10-33(11-8-28)12-9-31-22-14-20(29)13-21(30)15-22/h3-4,13-17,26,31,34-35H,5-12,18H2,1-2H3.
What are the key properties of 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol?
3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol has a molecular weight of 499.60 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,5-difluoroanilino)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxy-3-methylquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 22470928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).