(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C23H23ClF3N3O4 — CID 155254286

IUPAC(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(c3ccn(C4CC(OC(F)(F)F)C4)n3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H23ClF3N3O4/c24-12-1-2-17-15(5-12)16(31)8-18(33-17)20(32)28-22-9-21(10-22,11-22)19-3-4-30(29-19)13-6-14(7-13)34-23(25,26)27/h1-5,13-14,16,18,31H,6-11H2,(H,28,32)/t13?,14?,16-,18-,21?,22?/m1/s1
InChIKeyUAQCCWKNPNQMQO-XSYOGTARSA-N
MW497.90 g/mol
LogP3.95
Rot. Bonds5

About (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254286) has the molecular formula C23H23ClF3N3O4 and a molecular weight of 497.90 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254286
Molecular FormulaC23H23ClF3N3O4
Molecular Weight497.90 g/mol
Exact Mass497.13
IUPAC Name(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(c3ccn(C4CC(OC(F)(F)F)C4)n3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H23ClF3N3O4/c24-12-1-2-17-15(5-12)16(31)8-18(33-17)20(32)28-22-9-21(10-22,11-22)19-3-4-30(29-19)13-6-14(7-13)34-23(25,26)27/h1-5,13-14,16,18,31H,6-11H2,(H,28,32)/t13?,14?,16-,18-,21?,22?/m1/s1
InChIKeyUAQCCWKNPNQMQO-XSYOGTARSA-N
XLogP3.95
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254286) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(c3ccn(C4CC(OC(F)(F)F)C4)n3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is UAQCCWKNPNQMQO-XSYOGTARSA-N. The full InChI is InChI=1S/C23H23ClF3N3O4/c24-12-1-2-17-15(5-12)16(31)8-18(33-17)20(32)28-22-9-21(10-22,11-22)19-3-4-30(29-19)13-6-14(7-13)34-23(25,26)27/h1-5,13-14,16,18,31H,6-11H2,(H,28,32)/t13?,14?,16-,18-,21?,22?/m1/s1.
What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?
(2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 497.90 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-6-chloro-4-hydroxy-N-[3-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-3-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).