(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C22H23ClF4N2O6 — CID 175728121

IUPAC(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NC12CC(NC(=O)[C@@H]3C[C@@H](O)c4cc(Cl)c(F)cc4O3)(C1)C2
InChIInChI=1S/C22H23ClF4N2O6/c23-13-3-12-15(30)5-17(34-16(12)4-14(13)24)19(32)29-21-7-20(8-21,9-21)28-18(31)6-33-10-1-11(2-10)35-22(25,26)27/h3-4,10-11,15,17,30H,1-2,5-9H2,(H,28,31)(H,29,32)/t10?,11?,15-,17+,20?,21?/m1/s1
InChIKeyOXNQRFOWEFHWQH-HUOWWCOASA-N
MW522.88 g/mol
LogP2.66
Rot. Bonds7

About (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 175728121) has the molecular formula C22H23ClF4N2O6 and a molecular weight of 522.88 g/mol. Its IUPAC name is (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID175728121
Molecular FormulaC22H23ClF4N2O6
Molecular Weight522.88 g/mol
Exact Mass522.12
IUPAC Name(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(COC1CC(OC(F)(F)F)C1)NC12CC(NC(=O)[C@@H]3C[C@@H](O)c4cc(Cl)c(F)cc4O3)(C1)C2
InChIInChI=1S/C22H23ClF4N2O6/c23-13-3-12-15(30)5-17(34-16(12)4-14(13)24)19(32)29-21-7-20(8-21,9-21)28-18(31)6-33-10-1-11(2-10)35-22(25,26)27/h3-4,10-11,15,17,30H,1-2,5-9H2,(H,28,31)(H,29,32)/t10?,11?,15-,17+,20?,21?/m1/s1
InChIKeyOXNQRFOWEFHWQH-HUOWWCOASA-N
XLogP2.66
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.88
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

(2R,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728199
(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 163863070
6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256918
(2R,4R)-6-chloro-N-[3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155256995
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263195
(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163976527
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254547
N-[3-[1-(4-chloro-3-fluorophenyl)-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 137491613
(2R,4R)-6-chloro-4-hydroxy-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254666
(2S,4R)-6-chloro-4-hydroxy-N-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263236
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)cyclopentyl]oxypyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279325
(2R,4R)-6-chloro-4-hydroxy-N-[3-[5-[3-(trifluoromethoxy)cyclobutyl]-1H-imidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254776

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 175728121) is (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(COC1CC(OC(F)(F)F)C1)NC12CC(NC(=O)[C@@H]3C[C@@H](O)c4cc(Cl)c(F)cc4O3)(C1)C2.
What is the InChIKey of (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is OXNQRFOWEFHWQH-HUOWWCOASA-N. The full InChI is InChI=1S/C22H23ClF4N2O6/c23-13-3-12-15(30)5-17(34-16(12)4-14(13)24)19(32)29-21-7-20(8-21,9-21)28-18(31)6-33-10-1-11(2-10)35-22(25,26)27/h3-4,10-11,15,17,30H,1-2,5-9H2,(H,28,31)(H,29,32)/t10?,11?,15-,17+,20?,21?/m1/s1.
What are the key properties of (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 522.88 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-6-chloro-7-fluoro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 175728121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).