N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide

C21H22ClFN4O — CID 170152724

IUPACN-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
SMILESO=C(NCC1CCN(Cc2nc3ccccc3[nH]2)CC1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H22ClFN4O/c22-16-9-15(10-17(23)11-16)21(28)24-12-14-5-7-27(8-6-14)13-20-25-18-3-1-2-4-19(18)26-20/h1-4,9-11,14H,5-8,12-13H2,(H,24,28)(H,25,26)
InChIKeyNDXSPTNIIOMFKX-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.00
Rot. Bonds5

About N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide

N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide (PubChem CID 170152724) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide.

Molecular Properties

Compound NameN-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
PubChem CID170152724
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC NameN-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
SMILESO=C(NCC1CCN(Cc2nc3ccccc3[nH]2)CC1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C21H22ClFN4O/c22-16-9-15(10-17(23)11-16)21(28)24-12-14-5-7-27(8-6-14)13-20-25-18-3-1-2-4-19(18)26-20/h1-4,9-11,14H,5-8,12-13H2,(H,24,28)(H,25,26)
InChIKeyNDXSPTNIIOMFKX-UHFFFAOYSA-N
XLogP4.00
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 146616862
N-[[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]-3-methylpyridine-4-carboxamide
CID 56710846
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 121109471
3-chloro-N-[[1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-5-fluorobenzamide
CID 170152788
1-(1H-benzimidazol-2-yl)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]piperidine-4-carboxamide
CID 46359001
4-(1H-benzimidazol-2-ylmethoxy)-N-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methoxy]benzamide
CID 59874735
3,5-dichloro-N-[[1-[2-(cyclopropylphosphanylamino)ethyl]piperidin-4-yl]methyl]benzamide
CID 134423011
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
3-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 134423135
N-[[1-(1H-benzimidazole-2-carbonyl)piperidin-4-yl]methyl]pyridazine-4-carboxamide
CID 131904491

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
The IUPAC name of N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide (CID 170152724) is N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide.
What is the SMILES notation for N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
The canonical SMILES for N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide is O=C(NCC1CCN(Cc2nc3ccccc3[nH]2)CC1)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
The InChIKey is NDXSPTNIIOMFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c22-16-9-15(10-17(23)11-16)21(28)24-12-14-5-7-27(8-6-14)13-20-25-18-3-1-2-4-19(18)26-20/h1-4,9-11,14H,5-8,12-13H2,(H,24,28)(H,25,26).
What are the key properties of N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide?
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide has a molecular weight of 400.89 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide is sourced from PubChem (CID 170152724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).