2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole

C27H24F3N3O2S — CID 118464801

IUPAC2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCOc1cccc(C2CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)c(OC)c4)c32)c1
InChIInChI=1S/C27H24F3N3O2S/c1-34-18-6-3-5-16(11-18)19-7-4-8-24-26(19)33(17-9-10-21(28)25(12-17)35-2)27(32-24)36-15-20-22(29)13-31-14-23(20)30/h3,5-6,9-14,19H,4,7-8,15H2,1-2H3
InChIKeyZFCQWLYQRRJTAG-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.46
Rot. Bonds7

About 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole

2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 118464801) has the molecular formula C27H24F3N3O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole
PubChem CID118464801
Molecular FormulaC27H24F3N3O2S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Name2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole
SMILESCOc1cccc(C2CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)c(OC)c4)c32)c1
InChIInChI=1S/C27H24F3N3O2S/c1-34-18-6-3-5-16(11-18)19-7-4-8-24-26(19)33(17-9-10-21(28)25(12-17)35-2)27(32-24)36-15-20-22(29)13-31-14-23(20)30/h3,5-6,9-14,19H,4,7-8,15H2,1-2H3
InChIKeyZFCQWLYQRRJTAG-UHFFFAOYSA-N
XLogP6.46
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole (CID 118464801) is 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole is COc1cccc(C2CCCc3nc(SCc4c(F)cncc4F)n(-c4ccc(F)c(OC)c4)c32)c1.
What is the InChIKey of 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is ZFCQWLYQRRJTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O2S/c1-34-18-6-3-5-16(11-18)19-7-4-8-24-26(19)33(17-9-10-21(28)25(12-17)35-2)27(32-24)36-15-20-22(29)13-31-14-23(20)30/h3,5-6,9-14,19H,4,7-8,15H2,1-2H3.
What are the key properties of 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole?
2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 511.57 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-pyridinyl)methylsulfanyl]-1-(4-fluoro-3-methoxyphenyl)-7-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 118464801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).