4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one

C28H33F3N6O3 — CID 15948474

IUPAC4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CCN1
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)23-4-2-1-3-21(23)19-7-11-35(16-19)26(39)22-15-33-37(25(22)18-5-6-18)20-8-12-34(13-9-20)27(40)36-14-10-32-24(38)17-36/h1-4,15,18-20H,5-14,16-17H2,(H,32,38)/t19-/m1/s1
InChIKeyYHYRVOJETDPFJZ-LJQANCHMSA-N
MW558.61 g/mol
LogP3.60
Rot. Bonds4

About 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one

4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one (PubChem CID 15948474) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one
PubChem CID15948474
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CCN1
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)23-4-2-1-3-21(23)19-7-11-35(16-19)26(39)22-15-33-37(25(22)18-5-6-18)20-8-12-34(13-9-20)27(40)36-14-10-32-24(38)17-36/h1-4,15,18-20H,5-14,16-17H2,(H,32,38)/t19-/m1/s1
InChIKeyYHYRVOJETDPFJZ-LJQANCHMSA-N
XLogP3.60
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one (CID 15948474) is 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one is O=C1CN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CCN1.
What is the InChIKey of 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one?
The InChIKey is YHYRVOJETDPFJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c29-28(30,31)23-4-2-1-3-21(23)19-7-11-35(16-19)26(39)22-15-33-37(25(22)18-5-6-18)20-8-12-34(13-9-20)27(40)36-14-10-32-24(38)17-36/h1-4,15,18-20H,5-14,16-17H2,(H,32,38)/t19-/m1/s1.
What are the key properties of 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one?
4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one has a molecular weight of 558.61 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 15948474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).