N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide

C13H10F6N4O2 — CID 149434674

IUPACN-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILES[N-]=[N+]=N[C@@H]1COC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6N4O2/c14-12(15,16)7-1-6(2-8(3-7)13(17,18)19)11(24)21-9-4-25-5-10(9)22-23-20/h1-3,9-10H,4-5H2,(H,21,24)/t9-,10-/m1/s1
InChIKeyCFCQJURSTZWGPF-NXEZZACHSA-N
MW368.24 g/mol
LogP3.53
Rot. Bonds3

About N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 149434674) has the molecular formula C13H10F6N4O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID149434674
Molecular FormulaC13H10F6N4O2
Molecular Weight368.24 g/mol
Exact Mass368.07
IUPAC NameN-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILES[N-]=[N+]=N[C@@H]1COC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H10F6N4O2/c14-12(15,16)7-1-6(2-8(3-7)13(17,18)19)11(24)21-9-4-25-5-10(9)22-23-20/h1-3,9-10H,4-5H2,(H,21,24)/t9-,10-/m1/s1
InChIKeyCFCQJURSTZWGPF-NXEZZACHSA-N
XLogP3.53
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidooxolan-3-yl)-3,5-bis(trifluoromethyl)benzamide
CID 91198965
N-[(1R)-2-azidocyclopentyl]-3,5-bis(trifluoromethyl)benzamide
CID 171932868
N-(3-azidobutan-2-yl)-3,5-bis(trifluoromethyl)benzamide
CID 74080724
N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
CID 102186473
N-(1-cyclopropylpiperidin-4-yl)-3,5-bis(trifluoromethyl)benzamide
CID 46548552
(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 87478279
N-[2-(cyclobutylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 91363286
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
CID 2743161
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N'-(2-cyclohexylacetyl)-3,5-bis(trifluoromethyl)benzohydrazide
CID 3977040
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 149434674) is N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide is [N-]=[N+]=N[C@@H]1COC[C@H]1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CFCQJURSTZWGPF-NXEZZACHSA-N. The full InChI is InChI=1S/C13H10F6N4O2/c14-12(15,16)7-1-6(2-8(3-7)13(17,18)19)11(24)21-9-4-25-5-10(9)22-23-20/h1-3,9-10H,4-5H2,(H,21,24)/t9-,10-/m1/s1.
What are the key properties of N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 368.24 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-azidooxolan-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 149434674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).