2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride

C28H37ClF3N5O3 — CID 15947262

IUPAC2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
SMILESCN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.Cl
InChIInChI=1S/C28H36F3N5O3.ClH/c1-33(2)15-16-39-27(38)34-13-10-21(11-14-34)36-25(19-7-8-19)23(17-32-36)26(37)35-12-9-20(18-35)22-5-3-4-6-24(22)28(29,30)31;/h3-6,17,19-21H,7-16,18H2,1-2H3;1H/t20-;/m1./s1
InChIKeyUSXWXUWOUYPUPJ-VEIFNGETSA-N
MW584.08 g/mol
LogP5.17
Rot. Bonds7

About 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride

2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride (PubChem CID 15947262) has the molecular formula C28H37ClF3N5O3 and a molecular weight of 584.08 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
PubChem CID15947262
Molecular FormulaC28H37ClF3N5O3
Molecular Weight584.08 g/mol
Exact Mass583.25
IUPAC Name2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride
SMILESCN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.Cl
InChIInChI=1S/C28H36F3N5O3.ClH/c1-33(2)15-16-39-27(38)34-13-10-21(11-14-34)36-25(19-7-8-19)23(17-32-36)26(37)35-12-9-20(18-35)22-5-3-4-6-24(22)28(29,30)31;/h3-6,17,19-21H,7-16,18H2,1-2H3;1H/t20-;/m1./s1
InChIKeyUSXWXUWOUYPUPJ-VEIFNGETSA-N
XLogP5.17
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 55.17
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-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride (CID 15947262) is 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride is CN(C)CCOC(=O)N1CCC(n2ncc(C(=O)N3CC[C@@H](c4ccccc4C(F)(F)F)C3)c2C2CC2)CC1.Cl.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride?
The InChIKey is USXWXUWOUYPUPJ-VEIFNGETSA-N. The full InChI is InChI=1S/C28H36F3N5O3.ClH/c1-33(2)15-16-39-27(38)34-13-10-21(11-14-34)36-25(19-7-8-19)23(17-32-36)26(37)35-12-9-20(18-35)22-5-3-4-6-24(22)28(29,30)31;/h3-6,17,19-21H,7-16,18H2,1-2H3;1H/t20-;/m1./s1.
What are the key properties of 2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride?
2-(dimethylamino)ethyl 4-[5-cyclopropyl-4-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride has a molecular weight of 584.08 g/mol, XLogP of 5.17, 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-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 15947262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).