(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C24H20ClF2N3O3 — CID 155254518

IUPAC(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cnc(-c4ccc(F)c(F)c4)c3)(C1)C2)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H20ClF2N3O3/c25-14-2-4-20-15(6-14)19(31)7-21(33-20)22(32)29-23-9-24(10-23,11-23)30-8-18(28-12-30)13-1-3-16(26)17(27)5-13/h1-6,8,12,19,21,31H,7,9-11H2,(H,29,32)/t19-,21-,23?,24?/m0/s1
InChIKeyWSYLSVVNJKCYQC-YJRPBZDYSA-N
MW471.89 g/mol
LogP4.11
Rot. Bonds4

About (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 155254518) has the molecular formula C24H20ClF2N3O3 and a molecular weight of 471.89 g/mol. Its IUPAC name is (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID155254518
Molecular FormulaC24H20ClF2N3O3
Molecular Weight471.89 g/mol
Exact Mass471.12
IUPAC Name(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
SMILESO=C(NC12CC(n3cnc(-c4ccc(F)c(F)c4)c3)(C1)C2)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H20ClF2N3O3/c25-14-2-4-20-15(6-14)19(31)7-21(33-20)22(32)29-23-9-24(10-23,11-23)30-8-18(28-12-30)13-1-3-16(26)17(27)5-13/h1-6,8,12,19,21,31H,7,9-11H2,(H,29,32)/t19-,21-,23?,24?/m0/s1
InChIKeyWSYLSVVNJKCYQC-YJRPBZDYSA-N
XLogP4.11
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-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 (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 155254518) is (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(n3cnc(-c4ccc(F)c(F)c4)c3)(C1)C2)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is WSYLSVVNJKCYQC-YJRPBZDYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3/c25-14-2-4-20-15(6-14)19(31)7-21(33-20)22(32)29-23-9-24(10-23,11-23)30-8-18(28-12-30)13-1-3-16(26)17(27)5-13/h1-6,8,12,19,21,31H,7,9-11H2,(H,29,32)/t19-,21-,23?,24?/m0/s1.
What are the key properties of (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?
(2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 471.89 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 155254518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).