N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide

C25H28FN3O2 — CID 155542664

IUPACN-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide
SMILESCCOCc1ccc(-c2cc(NC(=O)CCN3CCCC3)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C25H28FN3O2/c1-2-31-17-18-5-7-19(8-6-18)23-16-24(21-15-20(26)9-10-22(21)27-23)28-25(30)11-14-29-12-3-4-13-29/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,27,28,30)
InChIKeyOUJBZZBMINVWLE-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.00
Rot. Bonds8

About N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide

N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 155542664) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide
PubChem CID155542664
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC NameN-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide
SMILESCCOCc1ccc(-c2cc(NC(=O)CCN3CCCC3)c3cc(F)ccc3n2)cc1
InChIInChI=1S/C25H28FN3O2/c1-2-31-17-18-5-7-19(8-6-18)23-16-24(21-15-20(26)9-10-22(21)27-23)28-25(30)11-14-29-12-3-4-13-29/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,27,28,30)
InChIKeyOUJBZZBMINVWLE-UHFFFAOYSA-N
XLogP5.00
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide (CID 155542664) is N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide is CCOCc1ccc(-c2cc(NC(=O)CCN3CCCC3)c3cc(F)ccc3n2)cc1.
What is the InChIKey of N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is OUJBZZBMINVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-2-31-17-18-5-7-19(8-6-18)23-16-24(21-15-20(26)9-10-22(21)27-23)28-25(30)11-14-29-12-3-4-13-29/h5-10,15-16H,2-4,11-14,17H2,1H3,(H,27,28,30).
What are the key properties of N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide?
N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 421.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(ethoxymethyl)phenyl]-6-fluoroquinolin-4-yl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 155542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).