N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

C18H17ClFN5O — CID 60564561

IUPACN-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(F)cc1Cl)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C18H17ClFN5O/c1-11(2)16(18(26)21-15-9-8-13(20)10-14(15)19)25-23-17(22-24-25)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,21,26)
InChIKeyVURQEDLTBNYFDC-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.97
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide

N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide (PubChem CID 60564561) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
PubChem CID60564561
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(F)cc1Cl)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C18H17ClFN5O/c1-11(2)16(18(26)21-15-9-8-13(20)10-14(15)19)25-23-17(22-24-25)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,21,26)
InChIKeyVURQEDLTBNYFDC-UHFFFAOYSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluoro-5-methylsulfonylphenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 60567471
(2S)-3-methyl-2-(5-phenyltetrazol-2-yl)-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 94638623
N-(2-methoxy-5-nitrophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 47069830
3-methyl-2-(5-phenyltetrazol-2-yl)-N-piperidin-4-ylbutanamide
CID 119386255
N-[2-(ethylamino)ethyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 119505106
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
N-(2-methylphenyl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 84602572
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 120882213
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 42986987
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834391
(2R)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834392

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide (CID 60564561) is N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide is CC(C)C(C(=O)Nc1ccc(F)cc1Cl)n1nnc(-c2ccccc2)n1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
The InChIKey is VURQEDLTBNYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-11(2)16(18(26)21-15-9-8-13(20)10-14(15)19)25-23-17(22-24-25)12-6-4-3-5-7-12/h3-11,16H,1-2H3,(H,21,26).
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide?
N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide has a molecular weight of 373.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide is sourced from PubChem (CID 60564561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).