[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride

C30H39ClF3N5O2 — CID 67434066

IUPAC[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride
SMILESCN1CCC(C(=O)N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)CC1.Cl
InChIInChI=1S/C30H38F3N5O2.ClH/c1-35-15-10-21(11-16-35)28(39)36-17-12-22(13-18-36)38-27(20-8-9-20)24(19-34-38)29(40)37-14-4-7-26(37)23-5-2-3-6-25(23)30(31,32)33;/h2-3,5-6,19-22,26H,4,7-18H2,1H3;1H
InChIKeyCEMGQAJNOLKMLH-UHFFFAOYSA-N
MW594.12 g/mol
LogP5.68
Rot. Bonds5

About [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride

[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride (PubChem CID 67434066) has the molecular formula C30H39ClF3N5O2 and a molecular weight of 594.12 g/mol. Its IUPAC name is [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride
PubChem CID67434066
Molecular FormulaC30H39ClF3N5O2
Molecular Weight594.12 g/mol
Exact Mass593.27
IUPAC Name[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride
SMILESCN1CCC(C(=O)N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)CC1.Cl
InChIInChI=1S/C30H38F3N5O2.ClH/c1-35-15-10-21(11-16-35)28(39)36-17-12-22(13-18-36)38-27(20-8-9-20)24(19-34-38)29(40)37-14-4-7-26(37)23-5-2-3-6-25(23)30(31,32)33;/h2-3,5-6,19-22,26H,4,7-18H2,1H3;1H
InChIKeyCEMGQAJNOLKMLH-UHFFFAOYSA-N
XLogP5.68
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.12
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride?
The IUPAC name of [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride (CID 67434066) is [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride?
The canonical SMILES for [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride is CN1CCC(C(=O)N2CCC(n3ncc(C(=O)N4CCCC4c4ccccc4C(F)(F)F)c3C3CC3)CC2)CC1.Cl.
What is the InChIKey of [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride?
The InChIKey is CEMGQAJNOLKMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N5O2.ClH/c1-35-15-10-21(11-16-35)28(39)36-17-12-22(13-18-36)38-27(20-8-9-20)24(19-34-38)29(40)37-14-4-7-26(37)23-5-2-3-6-25(23)30(31,32)33;/h2-3,5-6,19-22,26H,4,7-18H2,1H3;1H.
What are the key properties of [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride?
[4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride has a molecular weight of 594.12 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-cyclopropyl-4-[2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 67434066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).