6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide

C24H18ClF2N3O3 — CID 155254455

IUPAC6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
SMILESO=C1CC(C(=O)NC23CC(n4cnc(-c5ccc(F)c(F)c5)c4)(C2)C3)Oc2ccc(Cl)cc21
InChIInChI=1S/C24H18ClF2N3O3/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/h1-6,8,12,21H,7,9-11H2,(H,29,32)
InChIKeyKJQSHDPRPBGDST-UHFFFAOYSA-N
MW469.88 g/mol
LogP4.26
Rot. Bonds4

About 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide

6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide (PubChem CID 155254455) has the molecular formula C24H18ClF2N3O3 and a molecular weight of 469.88 g/mol. Its IUPAC name is 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
PubChem CID155254455
Molecular FormulaC24H18ClF2N3O3
Molecular Weight469.88 g/mol
Exact Mass469.10
IUPAC Name6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide
SMILESO=C1CC(C(=O)NC23CC(n4cnc(-c5ccc(F)c(F)c5)c4)(C2)C3)Oc2ccc(Cl)cc21
InChIInChI=1S/C24H18ClF2N3O3/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/h1-6,8,12,21H,7,9-11H2,(H,29,32)
InChIKeyKJQSHDPRPBGDST-UHFFFAOYSA-N
XLogP4.26
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide (CID 155254455) is 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide is O=C1CC(C(=O)NC23CC(n4cnc(-c5ccc(F)c(F)c5)c4)(C2)C3)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
The InChIKey is KJQSHDPRPBGDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O3/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/h1-6,8,12,21H,7,9-11H2,(H,29,32).
What are the key properties of 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide?
6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide has a molecular weight of 469.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-[4-(3,4-difluorophenyl)imidazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-4-oxo-2,3-dihydrochromene-2-carboxamide is sourced from PubChem (CID 155254455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).