N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide

About N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide

N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide (PubChem CID 70174849) has the molecular formula C30H33F2N3O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide.

Molecular Properties

Compound Name	N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide
PubChem CID	70174849
Molecular Formula	C30H33F2N3O3
Molecular Weight	521.61 g/mol
Exact Mass	521.25
IUPAC Name	N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide
SMILES	COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cc(F)ccc4NC(C)=O)C[C@@H]3CO)c2c1
InChI	InChI=1S/C30H33F2N3O3/c1-20(37)34-29-9-6-24(31)16-22(29)4-3-14-35-15-12-21(23(18-35)19-36)5-8-28(32)26-11-13-33-30-10-7-25(38-2)17-27(26)30/h6-7,9-11,13,16-17,21,23,28,36H,5,8,12,14-15,18-19H2,1-2H3,(H,34,37)/t21-,23-,28?/m1/s1
InChIKey	WRBUFVDBHFHEES-YPRDFXDESA-N
XLogP	5.11
TPSA	74.69 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide?

The IUPAC name of N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide (CID 70174849) is N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide.

What is the SMILES notation for N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide?

The canonical SMILES for N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4cc(F)ccc4NC(C)=O)C[C@@H]3CO)c2c1.

What is the InChIKey of N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide?

The InChIKey is WRBUFVDBHFHEES-YPRDFXDESA-N. The full InChI is InChI=1S/C30H33F2N3O3/c1-20(37)34-29-9-6-24(31)16-22(29)4-3-14-35-15-12-21(23(18-35)19-36)5-8-28(32)26-11-13-33-30-10-7-25(38-2)17-27(26)30/h6-7,9-11,13,16-17,21,23,28,36H,5,8,12,14-15,18-19H2,1-2H3,(H,34,37)/t21-,23-,28?/m1/s1.

What are the key properties of N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide?

N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide has a molecular weight of 521.61 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-[3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]phenyl]acetamide is sourced from PubChem (CID 70174849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).