(3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one

C20H22F6N4O3 — CID 155483703

IUPAC(3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one
SMILESC[C@H]1C(=O)NC[C@@H]1COCNc1cc(-c2cccc(OC(F)(F)F)c2)n(CCC(F)(F)F)n1
InChIInChI=1S/C20H22F6N4O3/c1-12-14(9-27-18(12)31)10-32-11-28-17-8-16(30(29-17)6-5-19(21,22)23)13-3-2-4-15(7-13)33-20(24,25)26/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,27,31)(H,28,29)/t12-,14-/m1/s1
InChIKeyBRZIRZGHHGLEQI-TZMCWYRMSA-N
MW480.41 g/mol
LogP4.17
Rot. Bonds9

About (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one

(3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one (PubChem CID 155483703) has the molecular formula C20H22F6N4O3 and a molecular weight of 480.41 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one
PubChem CID155483703
Molecular FormulaC20H22F6N4O3
Molecular Weight480.41 g/mol
Exact Mass480.16
IUPAC Name(3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one
SMILESC[C@H]1C(=O)NC[C@@H]1COCNc1cc(-c2cccc(OC(F)(F)F)c2)n(CCC(F)(F)F)n1
InChIInChI=1S/C20H22F6N4O3/c1-12-14(9-27-18(12)31)10-32-11-28-17-8-16(30(29-17)6-5-19(21,22)23)13-3-2-4-15(7-13)33-20(24,25)26/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,27,31)(H,28,29)/t12-,14-/m1/s1
InChIKeyBRZIRZGHHGLEQI-TZMCWYRMSA-N
XLogP4.17
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 162563463
1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-amine;(3R,4R)-N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide;(3R,4R)-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 158410213
(3R,4R)-N-[5-[3-[1,1-bis(phosphanyl)ethoxy]phenyl]-1-(3-phosphanylphenyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
CID 170052467
(3R)-N-[1-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 90657003
5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 162540510
(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476636
(3S)-N-[1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476956
(3R)-5-oxo-N-[1-phenyl-5-[3-(3,3,3-trifluoropropoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90657001
N-pyrrolidin-3-yl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 168909169
N-[1-[(4R)-4,5-dimethylpyrrolidin-3-yl]ethenyl]-1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 139397556
4-(2-chloroethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 89487154
N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
CID 89476909

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one?
The IUPAC name of (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one (CID 155483703) is (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one?
The canonical SMILES for (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one is C[C@H]1C(=O)NC[C@@H]1COCNc1cc(-c2cccc(OC(F)(F)F)c2)n(CCC(F)(F)F)n1.
What is the InChIKey of (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one?
The InChIKey is BRZIRZGHHGLEQI-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H22F6N4O3/c1-12-14(9-27-18(12)31)10-32-11-28-17-8-16(30(29-17)6-5-19(21,22)23)13-3-2-4-15(7-13)33-20(24,25)26/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,27,31)(H,28,29)/t12-,14-/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one?
(3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one has a molecular weight of 480.41 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-[[[5-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]amino]methoxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 155483703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).