N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide

C22H23ClF2N4O2 — CID 156798018

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)N(C2CC2)C(c2ccc(F)cc2)N1C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H23ClF2N4O2/c1-13(15-5-10-18(23)19(25)11-15)26-20(30)12-28-22(31)29(17-8-9-17)21(27(28)2)14-3-6-16(24)7-4-14/h3-7,10-11,13,17,21H,8-9,12H2,1-2H3,(H,26,30)/t13-,21?/m0/s1
InChIKeyRNYRKRJKXVLIGC-JRTLGTJJSA-N
MW448.90 g/mol
LogP4.24
Rot. Bonds6

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide (PubChem CID 156798018) has the molecular formula C22H23ClF2N4O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide
PubChem CID156798018
Molecular FormulaC22H23ClF2N4O2
Molecular Weight448.90 g/mol
Exact Mass448.15
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)N(C2CC2)C(c2ccc(F)cc2)N1C)c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H23ClF2N4O2/c1-13(15-5-10-18(23)19(25)11-15)26-20(30)12-28-22(31)29(17-8-9-17)21(27(28)2)14-3-6-16(24)7-4-14/h3-7,10-11,13,17,21H,8-9,12H2,1-2H3,(H,26,30)/t13-,21?/m0/s1
InChIKeyRNYRKRJKXVLIGC-JRTLGTJJSA-N
XLogP4.24
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 9410281
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284441
2-(7-chloro-4-oxoquinolin-1-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 100739457
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide
CID 156528269
N-[1-(3,4-difluorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 51150839
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 103878453
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide
CID 156798002
N-[1-(4-fluorophenyl)ethyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 42990491
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide
CID 156527948
N-[1-(3-chlorophenyl)ethyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 4823434
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide (CID 156798018) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide is C[C@H](NC(=O)CN1C(=O)N(C2CC2)C(c2ccc(F)cc2)N1C)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide?
The InChIKey is RNYRKRJKXVLIGC-JRTLGTJJSA-N. The full InChI is InChI=1S/C22H23ClF2N4O2/c1-13(15-5-10-18(23)19(25)11-15)26-20(30)12-28-22(31)29(17-8-9-17)21(27(28)2)14-3-6-16(24)7-4-14/h3-7,10-11,13,17,21H,8-9,12H2,1-2H3,(H,26,30)/t13-,21?/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide has a molecular weight of 448.90 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-cyclopropyl-3-(4-fluorophenyl)-2-methyl-5-oxo-1,2,4-triazolidin-1-yl]acetamide is sourced from PubChem (CID 156798018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).