N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide

C24H27FN4O2 — CID 135156814

IUPACN-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccccc2[nH]1)[C@H]1COC[C@@H](N[C@@H]2CCc3cc(F)ccc32)C1
InChIInChI=1S/C24H27FN4O2/c1-2-29(24(30)23-27-21-5-3-4-6-22(21)28-23)18-12-17(13-31-14-18)26-20-10-7-15-11-16(25)8-9-19(15)20/h3-6,8-9,11,17-18,20,26H,2,7,10,12-14H2,1H3,(H,27,28)/t17-,18+,20+/m0/s1
InChIKeyPNSCBOXADLZEJS-NLWGTHIKSA-N
MW422.50 g/mol
LogP3.60
Rot. Bonds5

About N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide

N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 135156814) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide
PubChem CID135156814
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC NameN-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccccc2[nH]1)[C@H]1COC[C@@H](N[C@@H]2CCc3cc(F)ccc32)C1
InChIInChI=1S/C24H27FN4O2/c1-2-29(24(30)23-27-21-5-3-4-6-22(21)28-23)18-12-17(13-31-14-18)26-20-10-7-15-11-16(25)8-9-19(15)20/h3-6,8-9,11,17-18,20,26H,2,7,10,12-14H2,1H3,(H,27,28)/t17-,18+,20+/m0/s1
InChIKeyPNSCBOXADLZEJS-NLWGTHIKSA-N
XLogP3.60
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5S)-5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 166559351
N-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-N-ethyl-1H-indole-2-carboxamide
CID 155076790
N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide
CID 135156790
N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide
CID 155076743
CID 174100463
CID 174100463
N-[(5S)-5-(benzylamino)oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 135171025
4-[2-[[(1S,3R)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]cyclohexyl]-ethylcarbamoyl]-1H-indol-6-yl]-N-ethyl-N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-1H-indole-2-carboxamide
CID 155076899
N-(3-ethoxycyclobutyl)-5-fluoro-2,3-dihydro-1H-inden-1-amine
CID 103917688
N-[(3R)-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]iminomethyl]oxan-3-yl]-N-ethyl-1H-indole-2-carboxamide
CID 155076986
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 135170985
3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
CID 99577755
N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110199

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide (CID 135156814) is N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccccc2[nH]1)[C@H]1COC[C@@H](N[C@@H]2CCc3cc(F)ccc32)C1.
What is the InChIKey of N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is PNSCBOXADLZEJS-NLWGTHIKSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-2-29(24(30)23-27-21-5-3-4-6-22(21)28-23)18-12-17(13-31-14-18)26-20-10-7-15-11-16(25)8-9-19(15)20/h3-6,8-9,11,17-18,20,26H,2,7,10,12-14H2,1H3,(H,27,28)/t17-,18+,20+/m0/s1.
What are the key properties of N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide?
N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 135156814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).