[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate

C16H19F3N6O3 — CID 122529648

IUPAC[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)CC(OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C16H19F3N6O3/c1-9(2)7-12(14(26)20-8-13-22-24-25-23-13)28-15(27)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,26)(H,21,27)(H,22,23,24,25)
InChIKeyFFXUOOLZIVSESK-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.50
Rot. Bonds7

About [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate

[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 122529648) has the molecular formula C16H19F3N6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID122529648
Molecular FormulaC16H19F3N6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)CC(OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCc1nn[nH]n1
InChIInChI=1S/C16H19F3N6O3/c1-9(2)7-12(14(26)20-8-13-22-24-25-23-13)28-15(27)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,26)(H,21,27)(H,22,23,24,25)
InChIKeyFFXUOOLZIVSESK-UHFFFAOYSA-N
XLogP2.50
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 123888731
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
2-[[(2S)-2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]amino]acetic acid
CID 118096963
N-methyl-N-(2H-tetrazol-5-ylmethyl)-4-(trifluoromethyl)benzamide
CID 84514577
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
2-propan-2-yloxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112686648
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960233

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate (CID 122529648) is [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate is CC(C)CC(OC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)NCc1nn[nH]n1.
What is the InChIKey of [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is FFXUOOLZIVSESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O3/c1-9(2)7-12(14(26)20-8-13-22-24-25-23-13)28-15(27)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,20,26)(H,21,27)(H,22,23,24,25).
What are the key properties of [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate?
[4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 400.36 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)pentan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 122529648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).