2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H36F3N5O3 — CID 67435203

IUPAC2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1
InChIInChI=1S/C28H36F3N5O3/c1-33(2)16-17-39-27(38)34-14-11-20(12-15-34)36-25(19-9-10-19)22(18-32-36)26(37)35-13-5-8-24(35)21-6-3-4-7-23(21)28(29,30)31/h3-4,6-7,18-20,24H,5,8-17H2,1-2H3
InChIKeyAFXVZJNCKBYWDB-UHFFFAOYSA-N
MW547.62 g/mol
LogP5.09
Rot. Bonds7

About 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate

2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67435203) has the molecular formula C28H36F3N5O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67435203
Molecular FormulaC28H36F3N5O3
Molecular Weight547.62 g/mol
Exact Mass547.28
IUPAC Name2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1
InChIInChI=1S/C28H36F3N5O3/c1-33(2)16-17-39-27(38)34-14-11-20(12-15-34)36-25(19-9-10-19)22(18-32-36)26(37)35-13-5-8-24(35)21-6-3-4-7-23(21)28(29,30)31/h3-4,6-7,18-20,24H,5,8-17H2,1-2H3
InChIKeyAFXVZJNCKBYWDB-UHFFFAOYSA-N
XLogP5.09
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67435203) is 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is CN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CCCC3c3ccccc3C(F)(F)F)c2C2CC2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is AFXVZJNCKBYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O3/c1-33(2)16-17-39-27(38)34-14-11-20(12-15-34)36-25(19-9-10-19)22(18-32-36)26(37)35-13-5-8-24(35)21-6-3-4-7-23(21)28(29,30)31/h3-4,6-7,18-20,24H,5,8-17H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate?
2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67435203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).