(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

C22H23ClF2N4O4 — CID 175728278

IUPAC(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
SMILESO=C(NC12CC(n3cc(C4CC(OC(F)F)C4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H23ClF2N4O4/c23-12-1-2-17-14(5-12)16(30)6-18(33-17)19(31)26-21-8-22(9-21,10-21)29-7-15(27-28-29)11-3-13(4-11)32-20(24)25/h1-2,5,7,11,13,16,18,20,30H,3-4,6,8-10H2,(H,26,31)/t11?,13?,16-,18-,21?,22?/m1/s1
InChIKeyZIGZNTGAOIJHTB-NEVABSMJSA-N
MW480.90 g/mol
LogP3.05
Rot. Bonds6

About (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

(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 (PubChem CID 175728278) has the molecular formula C22H23ClF2N4O4 and a molecular weight of 480.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175728278
Molecular FormulaC22H23ClF2N4O4
Molecular Weight480.90 g/mol
Exact Mass480.14
IUPAC Name(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
SMILESO=C(NC12CC(n3cc(C4CC(OC(F)F)C4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C22H23ClF2N4O4/c23-12-1-2-17-14(5-12)16(30)6-18(33-17)19(31)26-21-8-22(9-21,10-21)29-7-15(27-28-29)11-3-13(4-11)32-20(24)25/h1-2,5,7,11,13,16,18,20,30H,3-4,6,8-10H2,(H,26,31)/t11?,13?,16-,18-,21?,22?/m1/s1
InChIKeyZIGZNTGAOIJHTB-NEVABSMJSA-N
XLogP3.05
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC12CC(n3cc(C4CC(OC(F)F)C4)nn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (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?
The InChIKey is ZIGZNTGAOIJHTB-NEVABSMJSA-N. The full InChI is InChI=1S/C22H23ClF2N4O4/c23-12-1-2-17-14(5-12)16(30)6-18(33-17)19(31)26-21-8-22(9-21,10-21)29-7-15(27-28-29)11-3-13(4-11)32-20(24)25/h1-2,5,7,11,13,16,18,20,30H,3-4,6,8-10H2,(H,26,31)/t11?,13?,16-,18-,21?,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.90 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175728278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).