US9732075, Example 3.40

C27H25ClFN3O2 — CID 118126997

IUPAC[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(4-fluoro-3-methylphenyl)phenyl]methanone
SMILESCC1=C(C=CC(=C1)C2=CC=CC=C2C(=O)N3C[C@@H](C[C@H]3C4=NC5=C(N4)C=CC(=C5C)Cl)OC)F
InChIInChI=1S/C27H25ClFN3O2/c1-15-12-17(8-10-22(15)29)19-6-4-5-7-20(19)27(33)32-14-18(34-3)13-24(32)26-30-23-11-9-21(28)16(2)25(23)31-26/h4-12,18,24H,13-14H2,1-3H3,(H,30,31)/t18-,24+/m1/s1
InChIKeyWURLOVAITMAHFC-KOSHJBKYSA-N
MW478.00 g/mol
LogP5.60
Rot. Bonds4

About US9732075, Example 3.40

US9732075, Example 3.40 (PubChem CID 118126997) has the molecular formula C27H25ClFN3O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(4-fluoro-3-methylphenyl)phenyl]methanone.

Molecular Properties

Compound NameUS9732075, Example 3.40
PubChem CID118126997
Molecular FormulaC27H25ClFN3O2
Molecular Weight478.00 g/mol
Exact Mass477.16
IUPAC Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(4-fluoro-3-methylphenyl)phenyl]methanone
SMILESCC1=C(C=CC(=C1)C2=CC=CC=C2C(=O)N3C[C@@H](C[C@H]3C4=NC5=C(N4)C=CC(=C5C)Cl)OC)F
InChIInChI=1S/C27H25ClFN3O2/c1-15-12-17(8-10-22(15)29)19-6-4-5-7-20(19)27(33)32-14-18(34-3)13-24(32)26-30-23-11-9-21(28)16(2)25(23)31-26/h4-12,18,24H,13-14H2,1-3H3,(H,30,31)/t18-,24+/m1/s1
InChIKeyWURLOVAITMAHFC-KOSHJBKYSA-N
XLogP5.60
TPSA58.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity728

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of US9732075, Example 3.40?
The IUPAC name of US9732075, Example 3.40 (CID 118126997) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-(4-fluoro-3-methylphenyl)phenyl]methanone.
What is the SMILES notation for US9732075, Example 3.40?
The canonical SMILES for US9732075, Example 3.40 is CC1=C(C=CC(=C1)C2=CC=CC=C2C(=O)N3C[C@@H](C[C@H]3C4=NC5=C(N4)C=CC(=C5C)Cl)OC)F.
What is the InChIKey of US9732075, Example 3.40?
The InChIKey is WURLOVAITMAHFC-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-15-12-17(8-10-22(15)29)19-6-4-5-7-20(19)27(33)32-14-18(34-3)13-24(32)26-30-23-11-9-21(28)16(2)25(23)31-26/h4-12,18,24H,13-14H2,1-3H3,(H,30,31)/t18-,24+/m1/s1.
What are the key properties of US9732075, Example 3.40?
US9732075, Example 3.40 has a molecular weight of 478.00 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for US9732075, Example 3.40 is sourced from PubChem (CID 118126997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).