(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium

C22H25ClF3N3O7 — CID 172959923

IUPAC(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CCC(C(=O)O)CC1)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C22H25ClF3N3O7/c1-21(2,3)15-10-17-13(9-16(15)23)8-14(18(36-17)22(24,25)26)20(32)34-11-35-27-29(33)28-6-4-12(5-7-28)19(30)31/h8-10,12,18H,4-7,11H2,1-3H3,(H,30,31)/b29-27-/t18-/m0/s1
InChIKeyAXELVPVTLJDHBK-OFGZUEHVSA-N
MW535.90 g/mol
LogP4.45
Rot. Bonds6

About (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium

(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium (PubChem CID 172959923) has the molecular formula C22H25ClF3N3O7 and a molecular weight of 535.90 g/mol. Its IUPAC name is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
PubChem CID172959923
Molecular FormulaC22H25ClF3N3O7
Molecular Weight535.90 g/mol
Exact Mass535.13
IUPAC Name(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CCC(C(=O)O)CC1)[C@@H](C(F)(F)F)O2
InChIInChI=1S/C22H25ClF3N3O7/c1-21(2,3)15-10-17-13(9-16(15)23)8-14(18(36-17)22(24,25)26)20(32)34-11-35-27-29(33)28-6-4-12(5-7-28)19(30)31/h8-10,12,18H,4-7,11H2,1-3H3,(H,30,31)/b29-27-/t18-/m0/s1
InChIKeyAXELVPVTLJDHBK-OFGZUEHVSA-N
XLogP4.45
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?
The IUPAC name of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium (CID 172959923) is (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)OCO/N=[N+](\[O-])N1CCC(C(=O)O)CC1)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?
The InChIKey is AXELVPVTLJDHBK-OFGZUEHVSA-N. The full InChI is InChI=1S/C22H25ClF3N3O7/c1-21(2,3)15-10-17-13(9-16(15)23)8-14(18(36-17)22(24,25)26)20(32)34-11-35-27-29(33)28-6-4-12(5-7-28)19(30)31/h8-10,12,18H,4-7,11H2,1-3H3,(H,30,31)/b29-27-/t18-/m0/s1.
What are the key properties of (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium?
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium has a molecular weight of 535.90 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium is sourced from PubChem (CID 172959923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).