3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one

C22H21ClF3N5O — CID 151215453

IUPAC3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2C2CCN(c3ccc(Cl)cc3)C2=O)CC[C@H]1F
InChIInChI=1S/C22H21ClF3N5O/c23-12-1-3-13(4-2-12)30-8-6-19(21(30)32)31-20-10-16(26)15(25)9-18(20)28-22(31)29-7-5-14(24)17(27)11-29/h1-4,9-10,14,17,19H,5-8,11,27H2/t14-,17-,19?/m1/s1
InChIKeyNLDVCWAJHXKUOT-PQHWSOKGSA-N
MW463.89 g/mol
LogP3.82
Rot. Bonds3

About 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one

3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one (PubChem CID 151215453) has the molecular formula C22H21ClF3N5O and a molecular weight of 463.89 g/mol. Its IUPAC name is 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
PubChem CID151215453
Molecular FormulaC22H21ClF3N5O
Molecular Weight463.89 g/mol
Exact Mass463.14
IUPAC Name3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2C2CCN(c3ccc(Cl)cc3)C2=O)CC[C@H]1F
InChIInChI=1S/C22H21ClF3N5O/c23-12-1-3-13(4-2-12)30-8-6-19(21(30)32)31-20-10-16(26)15(25)9-18(20)28-22(31)29-7-5-14(24)17(27)11-29/h1-4,9-10,14,17,19H,5-8,11,27H2/t14-,17-,19?/m1/s1
InChIKeyNLDVCWAJHXKUOT-PQHWSOKGSA-N
XLogP3.82
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one (CID 151215453) is 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one is N[C@@H]1CN(c2nc3cc(F)c(F)cc3n2C2CCN(c3ccc(Cl)cc3)C2=O)CC[C@H]1F.
What is the InChIKey of 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
The InChIKey is NLDVCWAJHXKUOT-PQHWSOKGSA-N. The full InChI is InChI=1S/C22H21ClF3N5O/c23-12-1-3-13(4-2-12)30-8-6-19(21(30)32)31-20-10-16(26)15(25)9-18(20)28-22(31)29-7-5-14(24)17(27)11-29/h1-4,9-10,14,17,19H,5-8,11,27H2/t14-,17-,19?/m1/s1.
What are the key properties of 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one?
3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one has a molecular weight of 463.89 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-(4-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 151215453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).