N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide

C24H22ClF2N3O4 — CID 155264852

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide
SMILESC=CC(NC(=O)COc1ccc(Cl)c(F)c1)[C@@H](O)CCNC(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C24H22ClF2N3O4/c1-2-19(30-23(32)13-34-16-5-6-17(25)18(27)12-16)22(31)9-10-28-24(33)21-7-3-14-11-15(26)4-8-20(14)29-21/h2-8,11-12,19,22,31H,1,9-10,13H2,(H,28,33)(H,30,32)/t19?,22-/m0/s1
InChIKeyKSJWNAWFJHFVKV-BPARTEKVSA-N
MW489.91 g/mol
LogP3.40
Rot. Bonds10

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide (PubChem CID 155264852) has the molecular formula C24H22ClF2N3O4 and a molecular weight of 489.91 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide
PubChem CID155264852
Molecular FormulaC24H22ClF2N3O4
Molecular Weight489.91 g/mol
Exact Mass489.13
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide
SMILESC=CC(NC(=O)COc1ccc(Cl)c(F)c1)[C@@H](O)CCNC(=O)c1ccc2cc(F)ccc2n1
InChIInChI=1S/C24H22ClF2N3O4/c1-2-19(30-23(32)13-34-16-5-6-17(25)18(27)12-16)22(31)9-10-28-24(33)21-7-3-14-11-15(26)4-8-20(14)29-21/h2-8,11-12,19,22,31H,1,9-10,13H2,(H,28,33)(H,30,32)/t19?,22-/m0/s1
InChIKeyKSJWNAWFJHFVKV-BPARTEKVSA-N
XLogP3.40
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-bromo-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-oxohex-5-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 155303373
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]quinoline-2-carboxamide
CID 158469591
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
CID 155303096
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
N-[2-(dimethylamino)ethyl]-6-fluoroquinoline-2-carboxamide
CID 110464430
6-chloro-N-[4-[2-(4-chloro-3-fluorophenoxy)ethylamino]cyclohexyl]quinoline-2-carboxamide
CID 138678465

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide (CID 155264852) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide is C=CC(NC(=O)COc1ccc(Cl)c(F)c1)[C@@H](O)CCNC(=O)c1ccc2cc(F)ccc2n1.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide?
The InChIKey is KSJWNAWFJHFVKV-BPARTEKVSA-N. The full InChI is InChI=1S/C24H22ClF2N3O4/c1-2-19(30-23(32)13-34-16-5-6-17(25)18(27)12-16)22(31)9-10-28-24(33)21-7-3-14-11-15(26)4-8-20(14)29-21/h2-8,11-12,19,22,31H,1,9-10,13H2,(H,28,33)(H,30,32)/t19?,22-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxyhex-5-enyl]-6-fluoroquinoline-2-carboxamide is sourced from PubChem (CID 155264852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).