N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide

C18H19ClF2N4O5 — CID 155303096

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)Cn1cc(F)cnc1=O
InChIInChI=1S/C18H19ClF2N4O5/c19-14-2-1-13(5-15(14)21)30-10-17(28)23-7-12(26)3-4-22-16(27)9-25-8-11(20)6-24-18(25)29/h1-2,5-6,8,12,26H,3-4,7,9-10H2,(H,22,27)(H,23,28)/t12-/m0/s1
InChIKeyQSLPRXJNZKQBJB-LBPRGKRZSA-N
MW444.82 g/mol
LogP0.24
Rot. Bonds10

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide (PubChem CID 155303096) has the molecular formula C18H19ClF2N4O5 and a molecular weight of 444.82 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
PubChem CID155303096
Molecular FormulaC18H19ClF2N4O5
Molecular Weight444.82 g/mol
Exact Mass444.10
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)Cn1cc(F)cnc1=O
InChIInChI=1S/C18H19ClF2N4O5/c19-14-2-1-13(5-15(14)21)30-10-17(28)23-7-12(26)3-4-22-16(27)9-25-8-11(20)6-24-18(25)29/h1-2,5-6,8,12,26H,3-4,7,9-10H2,(H,22,27)(H,23,28)/t12-/m0/s1
InChIKeyQSLPRXJNZKQBJB-LBPRGKRZSA-N
XLogP0.24
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 155302933
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-[4-(difluoromethyl)phenoxy]acetamide
CID 138632447
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxy-4-[[2-[6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]oxyacetyl]amino]butyl]acetamide
CID 138632731
2-(4-chloro-3-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxybutyl]acetamide
CID 155303042
2-(3,4-difluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxybutyl]acetamide
CID 138632756
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-5-(hydroxymethyl)pyridine-2-carboxamide
CID 155264762
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 138632728
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-fluorobutyl]acetamide
CID 138632382
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxybutyl]-2-(4-chloro-N-methylanilino)acetamide
CID 155303138
2-(4-chloro-3-fluorophenoxy)-N-[4-[2-(4-chlorophenoxy)ethylamino]-3-hydroxybutyl]acetamide
CID 138632361
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]butanoic acid
CID 138632179
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[2-(methoxymethyl)phenoxy]acetyl]amino]butyl]acetamide
CID 155303129

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide (CID 155303096) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide is O=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)Cn1cc(F)cnc1=O.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide?
The InChIKey is QSLPRXJNZKQBJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClF2N4O5/c19-14-2-1-13(5-15(14)21)30-10-17(28)23-7-12(26)3-4-22-16(27)9-25-8-11(20)6-24-18(25)29/h1-2,5-6,8,12,26H,3-4,7,9-10H2,(H,22,27)(H,23,28)/t12-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide has a molecular weight of 444.82 g/mol, XLogP of 0.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxybutyl]-2-(5-fluoro-2-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 155303096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).