N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide

C21H24F2N4O2 — CID 142620847

IUPACN-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(c1nc2c(F)ccc(F)c2[nH]1)C1CCCCCCC1
InChIInChI=1S/C21H24F2N4O2/c1-12-14(11-29-27-12)21(28)26-17(13-7-5-3-2-4-6-8-13)20-24-18-15(22)9-10-16(23)19(18)25-20/h9-11,13,17H,2-8H2,1H3,(H,24,25)(H,26,28)
InChIKeyCDMSUPPXFKQASN-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.97
Rot. Bonds4

About N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 142620847) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID142620847
Molecular FormulaC21H24F2N4O2
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)NC(c1nc2c(F)ccc(F)c2[nH]1)C1CCCCCCC1
InChIInChI=1S/C21H24F2N4O2/c1-12-14(11-29-27-12)21(28)26-17(13-7-5-3-2-4-6-8-13)20-24-18-15(22)9-10-16(23)19(18)25-20/h9-11,13,17H,2-8H2,1H3,(H,24,25)(H,26,28)
InChIKeyCDMSUPPXFKQASN-UHFFFAOYSA-N
XLogP4.97
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyclooctyl-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620961
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
N-[cyclooctyl-[4-fluoro-6-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620817
2-cyclooctyl-2-[(3-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 137363195
N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620519
N-[[6-[(4-acetylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]-cyclooctylmethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 155315238
N-[2-(2-amino-3-fluoroanilino)-1-cyclooctyl-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620895
N-[cyclooctyl-[4,7-difluoro-6-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-5-methyl-2H-pyrrole-4-carboxamide
CID 142620702
3-[4-fluoro-2-[(S)-(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315272
3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315273
3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one
CID 159492865
N-[(S)-cyclopentyl-[4-fluoro-5-[(3S,4S)-4-(morpholine-4-carbonyl)oxolan-3-yl]-1H-benzimidazol-2-yl]methyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 155315336

Frequently Asked Questions

What is the IUPAC name of N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 142620847) is N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)NC(c1nc2c(F)ccc(F)c2[nH]1)C1CCCCCCC1.
What is the InChIKey of N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is CDMSUPPXFKQASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-12-14(11-29-27-12)21(28)26-17(13-7-5-3-2-4-6-8-13)20-24-18-15(22)9-10-16(23)19(18)25-20/h9-11,13,17H,2-8H2,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 142620847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).