N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide

C20H20ClFN4O2 — CID 53199813

IUPACN-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide
SMILESCCC(C)C(NC(=O)c1ccc(F)c(Cl)c1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C20H20ClFN4O2/c1-3-11(2)17(25-18(27)12-8-9-14(22)13(21)10-12)19(28)26-20-23-15-6-4-5-7-16(15)24-20/h4-11,17H,3H2,1-2H3,(H,25,27)(H2,23,24,26,28)
InChIKeyXXDMGNJPKSXZDW-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.14
Rot. Bonds6

About N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide

N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide (PubChem CID 53199813) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide
PubChem CID53199813
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC NameN-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide
SMILESCCC(C)C(NC(=O)c1ccc(F)c(Cl)c1)C(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C20H20ClFN4O2/c1-3-11(2)17(25-18(27)12-8-9-14(22)13(21)10-12)19(28)26-20-23-15-6-4-5-7-16(15)24-20/h4-11,17H,3H2,1-2H3,(H,25,27)(H2,23,24,26,28)
InChIKeyXXDMGNJPKSXZDW-UHFFFAOYSA-N
XLogP4.14
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-4-propan-2-ylbenzamide
CID 53199808
N-(1H-benzimidazol-2-yl)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-methylpentanamide
CID 53199805
N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 53199804
N-(1H-benzimidazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanamide
CID 53199807
N-[(2R)-1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 51419906
N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4288880
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
(2S,3S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565253
N-[1-(1H-benzimidazol-2-ylamino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 43002570
N-(1H-benzimidazol-2-yl)-2-[[2-(2-chlorophenyl)acetyl]amino]-3-methylbutanamide
CID 53199759
N-[1-(1H-benzimidazol-2-ylamino)-1-oxopentan-2-yl]-3,5-difluorobenzamide
CID 53199846
(2R)-N-(1H-benzimidazol-2-yl)-2-(4-chlorophenoxy)propanamide
CID 2089424

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide (CID 53199813) is N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide is CCC(C)C(NC(=O)c1ccc(F)c(Cl)c1)C(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide?
The InChIKey is XXDMGNJPKSXZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c1-3-11(2)17(25-18(27)12-8-9-14(22)13(21)10-12)19(28)26-20-23-15-6-4-5-7-16(15)24-20/h4-11,17H,3H2,1-2H3,(H,25,27)(H2,23,24,26,28).
What are the key properties of N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide?
N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide has a molecular weight of 402.86 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-ylamino)-3-methyl-1-oxopentan-2-yl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 53199813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).