ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen

C22H33F3N4O3 — CID 143859631

IUPACethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
SMILESCC.CC1(N2CCC(n3c(=O)[nH]c4cc(F)c(F)cc43)CC2)CCN(C(=O)OCCF)C1.[H][H]
InChIInChI=1S/C20H25F3N4O3.C2H6.H2/c1-20(4-8-25(12-20)19(29)30-9-5-21)26-6-2-13(3-7-26)27-17-11-15(23)14(22)10-16(17)24-18(27)28;1-2;/h10-11,13H,2-9,12H2,1H3,(H,24,28);1-2H3;1H
InChIKeyMFOLOJVZZMPJFH-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.09
Rot. Bonds4

About ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen

ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen (PubChem CID 143859631) has the molecular formula C22H33F3N4O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
PubChem CID143859631
Molecular FormulaC22H33F3N4O3
Molecular Weight458.53 g/mol
Exact Mass458.25
IUPAC Nameethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
SMILESCC.CC1(N2CCC(n3c(=O)[nH]c4cc(F)c(F)cc43)CC2)CCN(C(=O)OCCF)C1.[H][H]
InChIInChI=1S/C20H25F3N4O3.C2H6.H2/c1-20(4-8-25(12-20)19(29)30-9-5-21)26-6-2-13(3-7-26)27-17-11-15(23)14(22)10-16(17)24-18(27)28;1-2;/h10-11,13H,2-9,12H2,1H3,(H,24,28);1-2H3;1H
InChIKeyMFOLOJVZZMPJFH-UHFFFAOYSA-N
XLogP4.09
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

tert-butyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate;2-fluoroethyl 3-methyl-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 162178605
ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
CID 162194377
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552
2-methylpropyl 4-(5-fluoro-6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 69128386
1-[1-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxamide
CID 69273824
6-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 59846683
ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 69045210
5,7-difluoro-3-[1-[4-(2-methoxyethoxy)-1-methylcyclohexyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 69173475
6-fluoro-3-[1-(3-methylpyrrolidin-3-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 70969353
6-chloro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 66740411
5-bromo-3-cyclopropyl-6-fluoro-1H-benzimidazol-2-one
CID 177301925
but-2-ynyl 3-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen
CID 143776524

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?
The IUPAC name of ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen (CID 143859631) is ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen is CC.CC1(N2CCC(n3c(=O)[nH]c4cc(F)c(F)cc43)CC2)CCN(C(=O)OCCF)C1.[H][H].
What is the InChIKey of ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?
The InChIKey is MFOLOJVZZMPJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3.C2H6.H2/c1-20(4-8-25(12-20)19(29)30-9-5-21)26-6-2-13(3-7-26)27-17-11-15(23)14(22)10-16(17)24-18(27)28;1-2;/h10-11,13H,2-9,12H2,1H3,(H,24,28);1-2H3;1H.
What are the key properties of ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen?
ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen has a molecular weight of 458.53 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoroethyl 3-[4-(5,6-difluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143859631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).