cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C21H26F3N3O2 — CID 97478969

IUPACcyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C(=O)[C@@H]2CN(C(=O)C3CC3)C[C@H]2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N3O2/c1-25-7-9-26(10-8-25)20(29)18-13-27(19(28)14-5-6-14)12-17(18)15-3-2-4-16(11-15)21(22,23)24/h2-4,11,14,17-18H,5-10,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyXBIYZRIBKXRZOG-ZWKOTPCHSA-N
MW409.45 g/mol
LogP2.43
Rot. Bonds3

About cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 97478969) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID97478969
Molecular FormulaC21H26F3N3O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Namecyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C(=O)[C@@H]2CN(C(=O)C3CC3)C[C@H]2c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F3N3O2/c1-25-7-9-26(10-8-25)20(29)18-13-27(19(28)14-5-6-14)12-17(18)15-3-2-4-16(11-15)21(22,23)24/h2-4,11,14,17-18H,5-10,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyXBIYZRIBKXRZOG-ZWKOTPCHSA-N
XLogP2.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 97478969) is cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is CN1CCN(C(=O)[C@@H]2CN(C(=O)C3CC3)C[C@H]2c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is XBIYZRIBKXRZOG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-25-7-9-26(10-8-25)20(29)18-13-27(19(28)14-5-6-14)12-17(18)15-3-2-4-16(11-15)21(22,23)24/h2-4,11,14,17-18H,5-10,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 409.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S,4R)-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97478969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).