1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one

C26H37ClFN3O3 — CID 138742572

IUPAC1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1CCN(C(=O)[C@@H]2CN([C@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C26H37ClFN3O3/c1-26(2,3)8-6-24(32)29-9-11-30(12-10-29)25(33)22-16-31(19-7-13-34-17-19)15-21(22)20-5-4-18(27)14-23(20)28/h4-5,14,19,21-22H,6-13,15-17H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyYKGSUFNMHDXGSE-ILWGZMRPSA-N
MW494.05 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one

1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one (PubChem CID 138742572) has the molecular formula C26H37ClFN3O3 and a molecular weight of 494.05 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
PubChem CID138742572
Molecular FormulaC26H37ClFN3O3
Molecular Weight494.05 g/mol
Exact Mass493.25
IUPAC Name1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1CCN(C(=O)[C@@H]2CN([C@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C26H37ClFN3O3/c1-26(2,3)8-6-24(32)29-9-11-30(12-10-29)25(33)22-16-31(19-7-13-34-17-19)15-21(22)20-5-4-18(27)14-23(20)28/h4-5,14,19,21-22H,6-13,15-17H2,1-3H3/t19-,21-,22+/m0/s1
InChIKeyYKGSUFNMHDXGSE-ILWGZMRPSA-N
XLogP3.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.05
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one (CID 138742572) is 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)N1CCN(C(=O)[C@@H]2CN([C@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
The InChIKey is YKGSUFNMHDXGSE-ILWGZMRPSA-N. The full InChI is InChI=1S/C26H37ClFN3O3/c1-26(2,3)8-6-24(32)29-9-11-30(12-10-29)25(33)22-16-31(19-7-13-34-17-19)15-21(22)20-5-4-18(27)14-23(20)28/h4-5,14,19,21-22H,6-13,15-17H2,1-3H3/t19-,21-,22+/m0/s1.
What are the key properties of 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one?
1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one has a molecular weight of 494.05 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3S)-oxolan-3-yl]pyrrolidine-3-carbonyl]piperazin-1-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 138742572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).