N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide

C30H33F3N4O — CID 66886242

IUPACN-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide
SMILESCCC(C)[C@H](c1nc2cc(C)ccc2n1Cc1cccc(F)c1)N(CCCN)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C30H33F3N4O/c1-4-20(3)28(36(14-6-13-34)30(38)24-11-10-23(32)17-25(24)33)29-35-26-15-19(2)9-12-27(26)37(29)18-21-7-5-8-22(31)16-21/h5,7-12,15-17,20,28H,4,6,13-14,18,34H2,1-3H3/t20?,28-/m1/s1
InChIKeyMYWRXYVEPATEPP-VLEDXSGQSA-N
MW522.62 g/mol
LogP6.39
Rot. Bonds10

About N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide

N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide (PubChem CID 66886242) has the molecular formula C30H33F3N4O and a molecular weight of 522.62 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide
PubChem CID66886242
Molecular FormulaC30H33F3N4O
Molecular Weight522.62 g/mol
Exact Mass522.26
IUPAC NameN-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide
SMILESCCC(C)[C@H](c1nc2cc(C)ccc2n1Cc1cccc(F)c1)N(CCCN)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C30H33F3N4O/c1-4-20(3)28(36(14-6-13-34)30(38)24-11-10-23(32)17-25(24)33)29-35-26-15-19(2)9-12-27(26)37(29)18-21-7-5-8-22(31)16-21/h5,7-12,15-17,20,28H,4,6,13-14,18,34H2,1-3H3/t20?,28-/m1/s1
InChIKeyMYWRXYVEPATEPP-VLEDXSGQSA-N
XLogP6.39
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide?
The IUPAC name of N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide (CID 66886242) is N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide is CCC(C)[C@H](c1nc2cc(C)ccc2n1Cc1cccc(F)c1)N(CCCN)C(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide?
The InChIKey is MYWRXYVEPATEPP-VLEDXSGQSA-N. The full InChI is InChI=1S/C30H33F3N4O/c1-4-20(3)28(36(14-6-13-34)30(38)24-11-10-23(32)17-25(24)33)29-35-26-15-19(2)9-12-27(26)37(29)18-21-7-5-8-22(31)16-21/h5,7-12,15-17,20,28H,4,6,13-14,18,34H2,1-3H3/t20?,28-/m1/s1.
What are the key properties of N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide?
N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide has a molecular weight of 522.62 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,4-difluoro-N-[(1R)-1-[1-[(3-fluorophenyl)methyl]-5-methylbenzimidazol-2-yl]-2-methylbutyl]benzamide is sourced from PubChem (CID 66886242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).