(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide

C18H25FN4O2 — CID 94461656

IUPAC(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
SMILESC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C18H25FN4O2/c1-13(23-7-6-14(12-23)17(20)24)18(25)22-10-8-21(9-11-22)16-4-2-15(19)3-5-16/h2-5,13-14H,6-12H2,1H3,(H2,20,24)/t13-,14+/m1/s1
InChIKeyLUMZFCJWVOLNKP-KGLIPLIRSA-N
MW348.42 g/mol
LogP0.67
Rot. Bonds4

About (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide

(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 94461656) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
PubChem CID94461656
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide
SMILESC[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CC[C@H](C(N)=O)C1
InChIInChI=1S/C18H25FN4O2/c1-13(23-7-6-14(12-23)17(20)24)18(25)22-10-8-21(9-11-22)16-4-2-15(19)3-5-16/h2-5,13-14H,6-12H2,1H3,(H2,20,24)/t13-,14+/m1/s1
InChIKeyLUMZFCJWVOLNKP-KGLIPLIRSA-N
XLogP0.67
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide (CID 94461656) is (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide is C[C@H](C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is LUMZFCJWVOLNKP-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-13(23-7-6-14(12-23)17(20)24)18(25)22-10-8-21(9-11-22)16-4-2-15(19)3-5-16/h2-5,13-14H,6-12H2,1H3,(H2,20,24)/t13-,14+/m1/s1.
What are the key properties of (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide?
(3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 94461656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).