4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide

C16H27F2N5O2 — CID 68811770

IUPAC4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIInChI=1S/C16H27F2N5O2/c1-2-19-15(25)22-7-5-21(6-8-22)12-9-13(20-10-12)14(24)23-4-3-16(17,18)11-23/h12-13,20H,2-11H2,1H3,(H,19,25)/t12-,13-/m0/s1
InChIKeyJDERZQDIQILAOT-STQMWFEESA-N
MW359.42 g/mol
LogP-0.07
Rot. Bonds3

About 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide

4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 68811770) has the molecular formula C16H27F2N5O2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID68811770
Molecular FormulaC16H27F2N5O2
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Name4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1
InChIInChI=1S/C16H27F2N5O2/c1-2-19-15(25)22-7-5-21(6-8-22)12-9-13(20-10-12)14(24)23-4-3-16(17,18)11-23/h12-13,20H,2-11H2,1H3,(H,19,25)/t12-,13-/m0/s1
InChIKeyJDERZQDIQILAOT-STQMWFEESA-N
XLogP-0.07
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide (CID 68811770) is 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCC(F)(F)C3)C2)CC1.
What is the InChIKey of 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is JDERZQDIQILAOT-STQMWFEESA-N. The full InChI is InChI=1S/C16H27F2N5O2/c1-2-19-15(25)22-7-5-21(6-8-22)12-9-13(20-10-12)14(24)23-4-3-16(17,18)11-23/h12-13,20H,2-11H2,1H3,(H,19,25)/t12-,13-/m0/s1.
What are the key properties of 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide?
4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 359.42 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 68811770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).