(2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C13H14F3N5O — CID 124848234

IUPAC(2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C13H14F3N5O/c1-2-9(11(22)17-12-18-20-21-19-12)7-8-3-5-10(6-4-8)13(14,15)16/h3-6,9H,2,7H2,1H3,(H2,17,18,19,20,21,22)/t9-/m0/s1
InChIKeyMLQZEAXOOGQYEL-VIFPVBQESA-N
MW313.28 g/mol
LogP2.43
Rot. Bonds5

About (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide

(2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 124848234) has the molecular formula C13H14F3N5O and a molecular weight of 313.28 g/mol. Its IUPAC name is (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID124848234
Molecular FormulaC13H14F3N5O
Molecular Weight313.28 g/mol
Exact Mass313.12
IUPAC Name(2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1nn[nH]n1
InChIInChI=1S/C13H14F3N5O/c1-2-9(11(22)17-12-18-20-21-19-12)7-8-3-5-10(6-4-8)13(14,15)16/h3-6,9H,2,7H2,1H3,(H2,17,18,19,20,21,22)/t9-/m0/s1
InChIKeyMLQZEAXOOGQYEL-VIFPVBQESA-N
XLogP2.43
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 124848234) is (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CC[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1nn[nH]n1.
What is the InChIKey of (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is MLQZEAXOOGQYEL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N5O/c1-2-9(11(22)17-12-18-20-21-19-12)7-8-3-5-10(6-4-8)13(14,15)16/h3-6,9H,2,7H2,1H3,(H2,17,18,19,20,21,22)/t9-/m0/s1.
What are the key properties of (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
(2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 313.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2H-tetrazol-5-yl)-2-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 124848234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).