N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine

C40H45F2N7O — CID 139322998

IUPACN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine
SMILESCC(C)N(Cc1ccc(-c2cccc(OCCn3c(C(C)N4CCCCC4)nc4ccccc43)c2)cn1)Cc1nc2ccccc2n1C(F)F
InChIInChI=1S/C40H45F2N7O/c1-28(2)47(27-38-44-35-15-6-8-17-37(35)49(38)40(41)42)26-32-19-18-31(25-43-32)30-12-11-13-33(24-30)50-23-22-48-36-16-7-5-14-34(36)45-39(48)29(3)46-20-9-4-10-21-46/h5-8,11-19,24-25,28-29,40H,4,9-10,20-23,26-27H2,1-3H3
InChIKeyQDAXBPVYVABTIV-UHFFFAOYSA-N
MW677.84 g/mol
LogP8.88
Rot. Bonds13

About N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine

N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine (PubChem CID 139322998) has the molecular formula C40H45F2N7O and a molecular weight of 677.84 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine
PubChem CID139322998
Molecular FormulaC40H45F2N7O
Molecular Weight677.84 g/mol
Exact Mass677.37
IUPAC NameN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine
SMILESCC(C)N(Cc1ccc(-c2cccc(OCCn3c(C(C)N4CCCCC4)nc4ccccc43)c2)cn1)Cc1nc2ccccc2n1C(F)F
InChIInChI=1S/C40H45F2N7O/c1-28(2)47(27-38-44-35-15-6-8-17-37(35)49(38)40(41)42)26-32-19-18-31(25-43-32)30-12-11-13-33(24-30)50-23-22-48-36-16-7-5-14-34(36)45-39(48)29(3)46-20-9-4-10-21-46/h5-8,11-19,24-25,28-29,40H,4,9-10,20-23,26-27H2,1-3H3
InChIKeyQDAXBPVYVABTIV-UHFFFAOYSA-N
XLogP8.88
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine (CID 139322998) is N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine is CC(C)N(Cc1ccc(-c2cccc(OCCn3c(C(C)N4CCCCC4)nc4ccccc43)c2)cn1)Cc1nc2ccccc2n1C(F)F.
What is the InChIKey of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine?
The InChIKey is QDAXBPVYVABTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N7O/c1-28(2)47(27-38-44-35-15-6-8-17-37(35)49(38)40(41)42)26-32-19-18-31(25-43-32)30-12-11-13-33(24-30)50-23-22-48-36-16-7-5-14-34(36)45-39(48)29(3)46-20-9-4-10-21-46/h5-8,11-19,24-25,28-29,40H,4,9-10,20-23,26-27H2,1-3H3.
What are the key properties of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine?
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine has a molecular weight of 677.84 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]-2-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 139322998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).