4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide

C30H31ClF3NO6 — CID 118705876

IUPAC4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C
InChIInChI=1S/C30H31ClF3NO6/c1-29(2)26(39-3)24(36)25(37)28(41-29)40-22-12-9-17(13-14-35-27(38)18-7-10-21(31)11-8-18)23(16-22)19-5-4-6-20(15-19)30(32,33)34/h4-12,15-16,24-26,28,36-37H,13-14H2,1-3H3,(H,35,38)/t24-,25+,26+,28+/m0/s1
InChIKeyFPENSEMWTSGALK-QALYSUAOSA-N
MW594.03 g/mol
LogP5.25
Rot. Bonds8

About 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide

4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide (PubChem CID 118705876) has the molecular formula C30H31ClF3NO6 and a molecular weight of 594.03 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
PubChem CID118705876
Molecular FormulaC30H31ClF3NO6
Molecular Weight594.03 g/mol
Exact Mass593.18
IUPAC Name4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C
InChIInChI=1S/C30H31ClF3NO6/c1-29(2)26(39-3)24(36)25(37)28(41-29)40-22-12-9-17(13-14-35-27(38)18-7-10-21(31)11-8-18)23(16-22)19-5-4-6-20(15-19)30(32,33)34/h4-12,15-16,24-26,28,36-37H,13-14H2,1-3H3,(H,35,38)/t24-,25+,26+,28+/m0/s1
InChIKeyFPENSEMWTSGALK-QALYSUAOSA-N
XLogP5.25
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.03
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide with MolForge

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Related Compounds

N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
CID 160973631
CID 160973631
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)-2-(4-phenylphenyl)benzamide
CID 16664652
N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
CID 139430956
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
CID 16664400
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
CID 16665005
N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
CID 16664408
N-[6-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxynaphthalen-2-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 74393848
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide (CID 118705876) is 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)c(-c3cccc(C(F)(F)F)c3)c2)OC1(C)C.
What is the InChIKey of 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The InChIKey is FPENSEMWTSGALK-QALYSUAOSA-N. The full InChI is InChI=1S/C30H31ClF3NO6/c1-29(2)26(39-3)24(36)25(37)28(41-29)40-22-12-9-17(13-14-35-27(38)18-7-10-21(31)11-8-18)23(16-22)19-5-4-6-20(15-19)30(32,33)34/h4-12,15-16,24-26,28,36-37H,13-14H2,1-3H3,(H,35,38)/t24-,25+,26+,28+/m0/s1.
What are the key properties of 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide has a molecular weight of 594.03 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 118705876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).