N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide

C17H15ClF2N6O2 — CID 156798002

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide
SMILESCc1cc(F)cnc1-n1nnn(CC(=O)N[C@@H](C)c2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C17H15ClF2N6O2/c1-9-5-12(19)7-21-16(9)26-17(28)25(23-24-26)8-15(27)22-10(2)11-3-4-13(18)14(20)6-11/h3-7,10H,8H2,1-2H3,(H,22,27)/t10-/m0/s1
InChIKeyLFYVXJYHDUKYCD-JTQLQIEISA-N
MW408.80 g/mol
LogP1.94
Rot. Bonds5

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide (PubChem CID 156798002) has the molecular formula C17H15ClF2N6O2 and a molecular weight of 408.80 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide
PubChem CID156798002
Molecular FormulaC17H15ClF2N6O2
Molecular Weight408.80 g/mol
Exact Mass408.09
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide
SMILESCc1cc(F)cnc1-n1nnn(CC(=O)N[C@@H](C)c2ccc(Cl)c(F)c2)c1=O
InChIInChI=1S/C17H15ClF2N6O2/c1-9-5-12(19)7-21-16(9)26-17(28)25(23-24-26)8-15(27)22-10(2)11-3-4-13(18)14(20)6-11/h3-7,10H,8H2,1-2H3,(H,22,27)/t10-/m0/s1
InChIKeyLFYVXJYHDUKYCD-JTQLQIEISA-N
XLogP1.94
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-chloro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156528178
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide
CID 156527948
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 147250479
2-bromo-N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]acetamide
CID 156527982
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7844572
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(7-fluoro-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 149355850
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2585112
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(4-chlorophenyl)-3-hydroxy-3H-1,2,4-triazol-2-yl]acetamide
CID 156528269
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 9410281
N-[1-(2,4-dichlorophenyl)ethyl]-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 24581360
2-bromo-N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]propanamide
CID 149125323
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide (CID 156798002) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide is Cc1cc(F)cnc1-n1nnn(CC(=O)N[C@@H](C)c2ccc(Cl)c(F)c2)c1=O.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide?
The InChIKey is LFYVXJYHDUKYCD-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClF2N6O2/c1-9-5-12(19)7-21-16(9)26-17(28)25(23-24-26)8-15(27)22-10(2)11-3-4-13(18)14(20)6-11/h3-7,10H,8H2,1-2H3,(H,22,27)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide has a molecular weight of 408.80 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-[4-(5-fluoro-3-methyl-2-pyridinyl)-5-oxotetrazol-1-yl]acetamide is sourced from PubChem (CID 156798002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).