[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H23FN4O2 — CID 97427927

IUPAC[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN1c1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O2/c23-16-7-9-17(10-8-16)25-12-14-26(15-13-25)21(28)19-5-3-11-27(19)22-24-18-4-1-2-6-20(18)29-22/h1-2,4,6-10,19H,3,5,11-15H2/t19-/m1/s1
InChIKeyIUDWPBHNRKDPPG-LJQANCHMSA-N
MW394.45 g/mol
LogP3.28
Rot. Bonds3

About [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 97427927) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID97427927
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN1c1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O2/c23-16-7-9-17(10-8-16)25-12-14-26(15-13-25)21(28)19-5-3-11-27(19)22-24-18-4-1-2-6-20(18)29-22/h1-2,4,6-10,19H,3,5,11-15H2/t19-/m1/s1
InChIKeyIUDWPBHNRKDPPG-LJQANCHMSA-N
XLogP3.28
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 95583386
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 97427936
(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylic acid
CID 93429227
(2R)-1-(1,3-benzoxazol-2-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 97427865
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178729
1-[1-[1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carbonyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121154079
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;hydrochloride
CID 122081639
[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121151004
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 97427940
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)urea
CID 90619148
propan-2-yl 1-(1,3-benzoxazol-2-yl)pyrrolidine-2-carboxylate
CID 23397364

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 97427927) is [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C([C@H]1CCCN1c1nc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IUDWPBHNRKDPPG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-16-7-9-17(10-8-16)25-12-14-26(15-13-25)21(28)19-5-3-11-27(19)22-24-18-4-1-2-6-20(18)29-22/h1-2,4,6-10,19H,3,5,11-15H2/t19-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 97427927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).