N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide

C22H18ClF4N3O3 — CID 51368738

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1CCO
InChIInChI=1S/C22H18ClF4N3O3/c1-12-16(8-9-31)21(33)30(20(28-12)13-2-5-15(24)6-3-13)11-19(32)29-18-10-14(22(25,26)27)4-7-17(18)23/h2-7,10,31H,8-9,11H2,1H3,(H,29,32)
InChIKeyDVBSXWKDNMGJCI-UHFFFAOYSA-N
MW483.85 g/mol
LogP4.20
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (PubChem CID 51368738) has the molecular formula C22H18ClF4N3O3 and a molecular weight of 483.85 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
PubChem CID51368738
Molecular FormulaC22H18ClF4N3O3
Molecular Weight483.85 g/mol
Exact Mass483.10
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
SMILESCc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1CCO
InChIInChI=1S/C22H18ClF4N3O3/c1-12-16(8-9-31)21(33)30(20(28-12)13-2-5-15(24)6-3-13)11-19(32)29-18-10-14(22(25,26)27)4-7-17(18)23/h2-7,10,31H,8-9,11H2,1H3,(H,29,32)
InChIKeyDVBSXWKDNMGJCI-UHFFFAOYSA-N
XLogP4.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide (CID 51368738) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1CCO.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
The InChIKey is DVBSXWKDNMGJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3/c1-12-16(8-9-31)21(33)30(20(28-12)13-2-5-15(24)6-3-13)11-19(32)29-18-10-14(22(25,26)27)4-7-17(18)23/h2-7,10,31H,8-9,11H2,1H3,(H,29,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide has a molecular weight of 483.85 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 51368738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).