(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride

C15H20ClF3N4O4 — CID 120784571

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])O1
InChIInChI=1S/C15H19F3N4O4.ClH/c16-15(17,18)9-1-3-11(12(7-9)22(24)25)20-5-6-21-14(23)13-4-2-10(8-19)26-13;/h1,3,7,10,13,20H,2,4-6,8,19H2,(H,21,23);1H/t10-,13+;/m1./s1
InChIKeyCYBMRCCNLPEWBL-HTKOBJQYSA-N
MW412.80 g/mol
LogP2.07
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120784571) has the molecular formula C15H20ClF3N4O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120784571
Molecular FormulaC15H20ClF3N4O4
Molecular Weight412.80 g/mol
Exact Mass412.11
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])O1
InChIInChI=1S/C15H19F3N4O4.ClH/c16-15(17,18)9-1-3-11(12(7-9)22(24)25)20-5-6-21-14(23)13-4-2-10(8-19)26-13;/h1,3,7,10,13,20H,2,4-6,8,19H2,(H,21,23);1H/t10-,13+;/m1./s1
InChIKeyCYBMRCCNLPEWBL-HTKOBJQYSA-N
XLogP2.07
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
CID 120784786
4-acetyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42920163
N-(2-amino-1-cyclopropylethyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119615025
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
(2S)-2-(carbamoylamino)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]propanamide
CID 9277045
(2S,5R)-5-(aminomethyl)-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785869
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
2,4-dimethyl-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
CID 9277009
4-(morpholine-4-carbonyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxamide
CID 41257436

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride (CID 120784571) is (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is CYBMRCCNLPEWBL-HTKOBJQYSA-N. The full InChI is InChI=1S/C15H19F3N4O4.ClH/c16-15(17,18)9-1-3-11(12(7-9)22(24)25)20-5-6-21-14(23)13-4-2-10(8-19)26-13;/h1,3,7,10,13,20H,2,4-6,8,19H2,(H,21,23);1H/t10-,13+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 412.80 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120784571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).