1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine

C22H22F3N5O6 — CID 46916693

IUPAC1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](/N=C(\NC#N)Nc2cccc(C(F)(F)F)c2)[C@H]1O
InChIInChI=1S/C22H22F3N5O6/c1-21(19(34-2)35-3)18(31)17(15-10-14(30(32)33)7-8-16(15)36-21)29-20(27-11-26)28-13-6-4-5-12(9-13)22(23,24)25/h4-10,17-19,31H,1-3H3,(H2,27,28,29)/t17-,18+,21+/m0/s1
InChIKeyWLKBEKAZZHSQMF-WAOWUJCRSA-N
MW509.44 g/mol
LogP3.32
Rot. Bonds6

About 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine

1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 46916693) has the molecular formula C22H22F3N5O6 and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID46916693
Molecular FormulaC22H22F3N5O6
Molecular Weight509.44 g/mol
Exact Mass509.15
IUPAC Name1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
SMILESCOC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](/N=C(\NC#N)Nc2cccc(C(F)(F)F)c2)[C@H]1O
InChIInChI=1S/C22H22F3N5O6/c1-21(19(34-2)35-3)18(31)17(15-10-14(30(32)33)7-8-16(15)36-21)29-20(27-11-26)28-13-6-4-5-12(9-13)22(23,24)25/h4-10,17-19,31H,1-3H3,(H2,27,28,29)/t17-,18+,21+/m0/s1
InChIKeyWLKBEKAZZHSQMF-WAOWUJCRSA-N
XLogP3.32
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
2-tert-butyl-1-cyano-3-(3-nitrophenyl)guanidine
CID 10825305
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
1-(4-chloro-3-fluorophenyl)-3-cyano-2-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 10047383
(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69224820
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
1-cyano-2-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-phenylmethoxyphenyl)guanidine
CID 23184311
methyl 3-[[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-4-hydroxybenzoate
CID 69226140
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
2-chloro-5-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 774440
(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1182671
(Z)-2-cyano-3-(5-nitrofuran-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126249870

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine (CID 46916693) is 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine is COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](/N=C(\NC#N)Nc2cccc(C(F)(F)F)c2)[C@H]1O.
What is the InChIKey of 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is WLKBEKAZZHSQMF-WAOWUJCRSA-N. The full InChI is InChI=1S/C22H22F3N5O6/c1-21(19(34-2)35-3)18(31)17(15-10-14(30(32)33)7-8-16(15)36-21)29-20(27-11-26)28-13-6-4-5-12(9-13)22(23,24)25/h4-10,17-19,31H,1-3H3,(H2,27,28,29)/t17-,18+,21+/m0/s1.
What are the key properties of 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 509.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(2R,3R,4S)-2-(dimethoxymethyl)-3-hydroxy-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]-3-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 46916693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).