N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide

C13H14F3N5O2 — CID 95985461

IUPACN-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N5O2/c1-2-9(7-22)17-12(23)11-18-20-21(19-11)10-5-3-8(4-6-10)13(14,15)16/h3-6,9,22H,2,7H2,1H3,(H,17,23)/t9-/m0/s1
InChIKeyTXWCXJTUEDTWEB-VIFPVBQESA-N
MW329.28 g/mol
LogP1.18
Rot. Bonds5

About N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide (PubChem CID 95985461) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide
PubChem CID95985461
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C13H14F3N5O2/c1-2-9(7-22)17-12(23)11-18-20-21(19-11)10-5-3-8(4-6-10)13(14,15)16/h3-6,9,22H,2,7H2,1H3,(H,17,23)/t9-/m0/s1
InChIKeyTXWCXJTUEDTWEB-VIFPVBQESA-N
XLogP1.18
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide
CID 71791604
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide
CID 71791551
1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023
4-(benzimidazol-1-yl)-N-(1-hydroxybutan-2-yl)benzamide
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N-(1-hydroxybutan-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43424634
N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
CID 110930863
ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate
CID 71791537
N-[(2R)-1-hydroxybutan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103920258
N-[(2R)-1-hydroxybutan-2-yl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 104940018
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
N-[(2S)-1-hydroxybutan-2-yl]-3-phenylimidazole-4-carboxamide
CID 93033612
N-[(2S)-1-hydroxybutan-2-yl]-1-phenyltriazole-4-carboxamide
CID 104981237

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide (CID 95985461) is N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide is CC[C@@H](CO)NC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is TXWCXJTUEDTWEB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-2-9(7-22)17-12(23)11-18-20-21(19-11)10-5-3-8(4-6-10)13(14,15)16/h3-6,9,22H,2,7H2,1H3,(H,17,23)/t9-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-2-[4-(trifluoromethyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 95985461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).