N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide

C21H28FN3O5 — CID 40778240

IUPACN-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)C1CC1
InChIInChI=1S/C21H28FN3O5/c22-14-3-5-15(6-4-14)24-7-9-25(10-8-24)18(26)11-16-19(27)20(28)17(30-16)12-23-21(29)13-1-2-13/h3-6,13,16-17,19-20,27-28H,1-2,7-12H2,(H,23,29)/t16-,17+,19-,20+/m0/s1
InChIKeyABWPZYWMBGWVIB-KVPLUYHFSA-N
MW421.47 g/mol
LogP-0.12
Rot. Bonds6

About N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide

N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 40778240) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
PubChem CID40778240
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC NameN-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)C1CC1
InChIInChI=1S/C21H28FN3O5/c22-14-3-5-15(6-4-14)24-7-9-25(10-8-24)18(26)11-16-19(27)20(28)17(30-16)12-23-21(29)13-1-2-13/h3-6,13,16-17,19-20,27-28H,1-2,7-12H2,(H,23,29)/t16-,17+,19-,20+/m0/s1
InChIKeyABWPZYWMBGWVIB-KVPLUYHFSA-N
XLogP-0.12
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide (CID 40778240) is N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)C1CC1.
What is the InChIKey of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is ABWPZYWMBGWVIB-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H28FN3O5/c22-14-3-5-15(6-4-14)24-7-9-25(10-8-24)18(26)11-16-19(27)20(28)17(30-16)12-23-21(29)13-1-2-13/h3-6,13,16-17,19-20,27-28H,1-2,7-12H2,(H,23,29)/t16-,17+,19-,20+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide?
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 421.47 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 40778240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).