(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

C22H21ClF4N4O4 — CID 175728199

IUPAC(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
SMILESO=C(NC12CC(n3cc(C4CC(OC(F)(F)F)C4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C22H21ClF4N4O4/c23-13-3-12-16(32)5-18(34-17(12)4-14(13)24)19(33)28-20-7-21(8-20,9-20)31-6-15(29-30-31)10-1-11(2-10)35-22(25,26)27/h3-4,6,10-11,16,18,32H,1-2,5,7-9H2,(H,28,33)/t10?,11?,16-,18-,20?,21?/m1/s1
InChIKeyKRKNPJVHUWTGPH-UPBRIQERSA-N
MW516.88 g/mol
LogP3.49
Rot. Bonds5

About (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

(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 (PubChem CID 175728199) has the molecular formula C22H21ClF4N4O4 and a molecular weight of 516.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175728199
Molecular FormulaC22H21ClF4N4O4
Molecular Weight516.88 g/mol
Exact Mass516.12
IUPAC Name(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
SMILESO=C(NC12CC(n3cc(C4CC(OC(F)(F)F)C4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1
InChIInChI=1S/C22H21ClF4N4O4/c23-13-3-12-16(32)5-18(34-17(12)4-14(13)24)19(33)28-20-7-21(8-20,9-20)31-6-15(29-30-31)10-1-11(2-10)35-22(25,26)27/h3-4,6,10-11,16,18,32H,1-2,5,7-9H2,(H,28,33)/t10?,11?,16-,18-,20?,21?/m1/s1
InChIKeyKRKNPJVHUWTGPH-UPBRIQERSA-N
XLogP3.49
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-6-chloro-N-[3-[4-[3-(difluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 175728278
(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
2-(4-chloro-3-fluorophenoxy)-N-[3-[4-[3-(trifluoromethoxy)cyclobutyl]triazol-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 163279672
(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]-1,3-oxazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254666
(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
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[(3S)-3-(trifluoromethoxy)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279364
(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-[5-[3-(trifluoromethoxy)cyclobutyl]-1H-imidazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254776
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 170549290
(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 163279570
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC12CC(n3cc(C4CC(OC(F)(F)F)C4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)c(F)cc2O1.
What is the InChIKey of (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?
The InChIKey is KRKNPJVHUWTGPH-UPBRIQERSA-N. The full InChI is InChI=1S/C22H21ClF4N4O4/c23-13-3-12-16(32)5-18(34-17(12)4-14(13)24)19(33)28-20-7-21(8-20,9-20)31-6-15(29-30-31)10-1-11(2-10)35-22(25,26)27/h3-4,6,10-11,16,18,32H,1-2,5,7-9H2,(H,28,33)/t10?,11?,16-,18-,20?,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.88 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175728199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).