N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole

C40H47F2N7O — CID 142506583

IUPACN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole
SMILESCC(C)N(Cc1ccccn1)Cc1nc2ccccc2n1C(F)F.CC(c1nc2ccccc2n1CCOc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H27N3O.C18H20F2N4/c1-18(24-14-8-3-9-15-24)22-23-20-12-6-7-13-21(20)25(22)16-17-26-19-10-4-2-5-11-19;1-13(2)23(11-14-7-5-6-10-21-14)12-17-22-15-8-3-4-9-16(15)24(17)18(19)20/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;3-10,13,18H,11-12H2,1-2H3
InChIKeyNAEBAJAYTWNSQU-UHFFFAOYSA-N
MW679.86 g/mol
LogP8.90
Rot. Bonds12

About N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole

N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole (PubChem CID 142506583) has the molecular formula C40H47F2N7O and a molecular weight of 679.86 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole
PubChem CID142506583
Molecular FormulaC40H47F2N7O
Molecular Weight679.86 g/mol
Exact Mass679.38
IUPAC NameN-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole
SMILESCC(C)N(Cc1ccccn1)Cc1nc2ccccc2n1C(F)F.CC(c1nc2ccccc2n1CCOc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H27N3O.C18H20F2N4/c1-18(24-14-8-3-9-15-24)22-23-20-12-6-7-13-21(20)25(22)16-17-26-19-10-4-2-5-11-19;1-13(2)23(11-14-7-5-6-10-21-14)12-17-22-15-8-3-4-9-16(15)24(17)18(19)20/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;3-10,13,18H,11-12H2,1-2H3
InChIKeyNAEBAJAYTWNSQU-UHFFFAOYSA-N
XLogP8.90
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole with MolForge

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Related Compounds

1-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
1-[2-(3-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 96571175
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18885329
2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
CID 18885294
1-[4-(4-ethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885099
1-(difluoromethyl)-2-[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]ethyl]benzimidazole
CID 43053520
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
2-[(1R)-1-phenoxyethyl]-1-(2-phenoxyethyl)benzimidazole
CID 7574593
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole?
The IUPAC name of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole (CID 142506583) is N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole.
What is the SMILES notation for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole?
The canonical SMILES for N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole is CC(C)N(Cc1ccccn1)Cc1nc2ccccc2n1C(F)F.CC(c1nc2ccccc2n1CCOc1ccccc1)N1CCCCC1.
What is the InChIKey of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole?
The InChIKey is NAEBAJAYTWNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.C18H20F2N4/c1-18(24-14-8-3-9-15-24)22-23-20-12-6-7-13-21(20)25(22)16-17-26-19-10-4-2-5-11-19;1-13(2)23(11-14-7-5-6-10-21-14)12-17-22-15-8-3-4-9-16(15)24(17)18(19)20/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;3-10,13,18H,11-12H2,1-2H3.
What are the key properties of N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole?
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole has a molecular weight of 679.86 g/mol, XLogP of 8.90, 12 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-(pyridin-2-ylmethyl)propan-2-amine;1-(2-phenoxyethyl)-2-(1-piperidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 142506583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).